1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane

C18H28F2O — CID 145027741

IUPAC1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane
SMILESC=C(CC)/C(F)=C(/F)C(=C)OCC1CCC(CCC)CC1
InChIInChI=1S/C18H28F2O/c1-5-7-15-8-10-16(11-9-15)12-21-14(4)18(20)17(19)13(3)6-2/h15-16H,3-12H2,1-2H3/b18-17-
InChIKeyOAAHNRCDBAOASV-ZCXUNETKSA-N
MW298.42 g/mol
LogP6.24
Rot. Bonds8

About 1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane

1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane (PubChem CID 145027741) has the molecular formula C18H28F2O and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane.

Molecular Properties

Compound Name1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane
PubChem CID145027741
Molecular FormulaC18H28F2O
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane
SMILESC=C(CC)/C(F)=C(/F)C(=C)OCC1CCC(CCC)CC1
InChIInChI=1S/C18H28F2O/c1-5-7-15-8-10-16(11-9-15)12-21-14(4)18(20)17(19)13(3)6-2/h15-16H,3-12H2,1-2H3/b18-17-
InChIKeyOAAHNRCDBAOASV-ZCXUNETKSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.42
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane
CID 143291818
1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
CID 143286437
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
1-[[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethylcyclohexane
CID 143291802
(3Z)-5-(cyclohexylmethoxy)-3,4-difluorohexa-1,3,5-trien-2-ol
CID 126727548
2-methyl-5-[[(3Z,7Z)-3,4,7,8-tetrafluoro-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]oxymethyl]oxane
CID 145301366
(4-propylcyclohexyl)methyl 2-methylpropanoate
CID 175906302
[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 20615200
1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene
CID 143908847
cyclopentylmethyl 2-methylidenebutanoate
CID 156770816
1-[(4Z)-4,5-difluoro-6-methyl-3-methylidenehepta-4,6-dienyl]-4-ethylcyclohexane
CID 143959577
ethane;propane;propylcyclopropane
CID 145406182

Frequently Asked Questions

What is the IUPAC name of 1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane?
The IUPAC name of 1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane (CID 145027741) is 1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane.
What is the SMILES notation for 1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane?
The canonical SMILES for 1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane is C=C(CC)/C(F)=C(/F)C(=C)OCC1CCC(CCC)CC1.
What is the InChIKey of 1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane?
The InChIKey is OAAHNRCDBAOASV-ZCXUNETKSA-N. The full InChI is InChI=1S/C18H28F2O/c1-5-7-15-8-10-16(11-9-15)12-21-14(4)18(20)17(19)13(3)6-2/h15-16H,3-12H2,1-2H3/b18-17-.
What are the key properties of 1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane?
1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane has a molecular weight of 298.42 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane is sourced from PubChem (CID 145027741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).