4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol

C39H61F3O7 — CID 142282369

IUPAC4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol
SMILESC=C(CO)CCOC.C=CCCOC1=CC(c2ccc(C3CCC(CCCCC(F)(F)F)CC3)c(CC)c2)C(C)C=C1.C=O.C=O.OCO
InChIInChI=1S/C30H41F3O.C6H12O2.CH4O2.2CH2O/c1-4-6-19-34-27-16-10-22(3)29(21-27)26-15-17-28(24(5-2)20-26)25-13-11-23(12-14-25)9-7-8-18-30(31,32)33;1-6(5-7)3-4-8-2;2-1-3;2*1-2/h4,10,15-17,20-23,25,29H,1,5-9,11-14,18-19H2,2-3H3;7H,1,3-5H2,2H3;2-3H,1H2;2*1H2
InChIKeyFGPRRKPWYGHZLV-UHFFFAOYSA-N
MW698.90 g/mol
LogP8.54
Rot. Bonds15

About 4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol

4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol (PubChem CID 142282369) has the molecular formula C39H61F3O7 and a molecular weight of 698.90 g/mol. Its IUPAC name is 4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol.

Molecular Properties

Compound Name4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol
PubChem CID142282369
Molecular FormulaC39H61F3O7
Molecular Weight698.90 g/mol
Exact Mass698.44
IUPAC Name4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol
SMILESC=C(CO)CCOC.C=CCCOC1=CC(c2ccc(C3CCC(CCCCC(F)(F)F)CC3)c(CC)c2)C(C)C=C1.C=O.C=O.OCO
InChIInChI=1S/C30H41F3O.C6H12O2.CH4O2.2CH2O/c1-4-6-19-34-27-16-10-22(3)29(21-27)26-15-17-28(24(5-2)20-26)25-13-11-23(12-14-25)9-7-8-18-30(31,32)33;1-6(5-7)3-4-8-2;2-1-3;2*1-2/h4,10,15-17,20-23,25,29H,1,5-9,11-14,18-19H2,2-3H3;7H,1,3-5H2,2H3;2-3H,1H2;2*1H2
InChIKeyFGPRRKPWYGHZLV-UHFFFAOYSA-N
XLogP8.54
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.90
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol with MolForge

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Related Compounds

4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247773
[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 135172816
2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135172668
4-[3-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 142281782
4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247770
[2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529422
4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol
CID 135247515
1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol
CID 166645752
4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal
CID 142281998
1-[[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]amino]prop-2-en-1-ol
CID 135218760
2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837114
3-[4-[4-(4-ethylcyclohexyl)-2-(2-methoxyethoxy)phenyl]cyclohexyl]propan-1-ol
CID 145122285

Frequently Asked Questions

What is the IUPAC name of 4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol?
The IUPAC name of 4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol (CID 142282369) is 4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol.
What is the SMILES notation for 4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol?
The canonical SMILES for 4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol is C=C(CO)CCOC.C=CCCOC1=CC(c2ccc(C3CCC(CCCCC(F)(F)F)CC3)c(CC)c2)C(C)C=C1.C=O.C=O.OCO.
What is the InChIKey of 4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol?
The InChIKey is FGPRRKPWYGHZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3O.C6H12O2.CH4O2.2CH2O/c1-4-6-19-34-27-16-10-22(3)29(21-27)26-15-17-28(24(5-2)20-26)25-13-11-23(12-14-25)9-7-8-18-30(31,32)33;1-6(5-7)3-4-8-2;2-1-3;2*1-2/h4,10,15-17,20-23,25,29H,1,5-9,11-14,18-19H2,2-3H3;7H,1,3-5H2,2H3;2-3H,1H2;2*1H2.
What are the key properties of 4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol?
4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol has a molecular weight of 698.90 g/mol, XLogP of 8.54, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol is sourced from PubChem (CID 142282369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).