2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol

C42H62O5 — CID 142282602

IUPAC2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol
SMILESC=C(C)CC(CCC(CC)Cc1ccc(CCc2ccc3cc(CCCCC)ccc3c2)cc1)COC.C=C(C=O)CO.C=O.CO
InChIInChI=1S/C36H50O.C4H6O2.CH4O.CH2O/c1-6-8-9-10-31-19-21-36-26-33(20-22-35(36)25-31)17-14-30-12-15-32(16-13-30)24-29(7-2)11-18-34(27-37-5)23-28(3)4;1-4(2-5)3-6;2*1-2/h12-13,15-16,19-22,25-26,29,34H,3,6-11,14,17-18,23-24,27H2,1-2,4-5H3;2,6H,1,3H2;2H,1H3;1H2
InChIKeyUIPSQMDRRIKBSB-UHFFFAOYSA-N
MW646.95 g/mol
LogP9.09
Rot. Bonds19

About 2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol

2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol (PubChem CID 142282602) has the molecular formula C42H62O5 and a molecular weight of 646.95 g/mol. Its IUPAC name is 2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol.

Molecular Properties

Compound Name2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol
PubChem CID142282602
Molecular FormulaC42H62O5
Molecular Weight646.95 g/mol
Exact Mass646.46
IUPAC Name2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol
SMILESC=C(C)CC(CCC(CC)Cc1ccc(CCc2ccc3cc(CCCCC)ccc3c2)cc1)COC.C=C(C=O)CO.C=O.CO
InChIInChI=1S/C36H50O.C4H6O2.CH4O.CH2O/c1-6-8-9-10-31-19-21-36-26-33(20-22-35(36)25-31)17-14-30-12-15-32(16-13-30)24-29(7-2)11-18-34(27-37-5)23-28(3)4;1-4(2-5)3-6;2*1-2/h12-13,15-16,19-22,25-26,29,34H,3,6-11,14,17-18,23-24,27H2,1-2,4-5H3;2,6H,1,3H2;2H,1H3;1H2
InChIKeyUIPSQMDRRIKBSB-UHFFFAOYSA-N
XLogP9.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.95
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate
CID 145411822
2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal
CID 142282721
2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal
CID 142281998
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411953
2-(methoxymethyl)-3-[4-[6-[4-(4-propylcyclohexyl)butyl]naphthalen-2-yl]phenyl]propan-1-ol
CID 142283144
[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
CID 134244759
3-(6-butylnaphthalen-2-yl)prop-2-enal
CID 176869806
2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol
CID 145411775
3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal
CID 145411381
2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)
CID 142282317

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol?
The IUPAC name of 2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol (CID 142282602) is 2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol.
What is the SMILES notation for 2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol?
The canonical SMILES for 2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol is C=C(C)CC(CCC(CC)Cc1ccc(CCc2ccc3cc(CCCCC)ccc3c2)cc1)COC.C=C(C=O)CO.C=O.CO.
What is the InChIKey of 2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol?
The InChIKey is UIPSQMDRRIKBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O.C4H6O2.CH4O.CH2O/c1-6-8-9-10-31-19-21-36-26-33(20-22-35(36)25-31)17-14-30-12-15-32(16-13-30)24-29(7-2)11-18-34(27-37-5)23-28(3)4;1-4(2-5)3-6;2*1-2/h12-13,15-16,19-22,25-26,29,34H,3,6-11,14,17-18,23-24,27H2,1-2,4-5H3;2,6H,1,3H2;2H,1H3;1H2.
What are the key properties of 2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol?
2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol has a molecular weight of 646.95 g/mol, XLogP of 9.09, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol is sourced from PubChem (CID 142282602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).