1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol

C17H26F2O — CID 88953382

IUPAC1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol
SMILESC=C(C)/C(F)=C(/F)C(=C)C1CCC(C(O)CCC)CC1
InChIInChI=1S/C17H26F2O/c1-5-6-15(20)14-9-7-13(8-10-14)12(4)17(19)16(18)11(2)3/h13-15,20H,2,4-10H2,1,3H3/b17-16-
InChIKeyOTXVCAWIRUNMHC-MSUUIHNZSA-N
MW284.39 g/mol
LogP5.24
Rot. Bonds6

About 1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol

1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol (PubChem CID 88953382) has the molecular formula C17H26F2O and a molecular weight of 284.39 g/mol. Its IUPAC name is 1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol.

Molecular Properties

Compound Name1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol
PubChem CID88953382
Molecular FormulaC17H26F2O
Molecular Weight284.39 g/mol
Exact Mass284.20
IUPAC Name1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol
SMILESC=C(C)/C(F)=C(/F)C(=C)C1CCC(C(O)CCC)CC1
InChIInChI=1S/C17H26F2O/c1-5-6-15(20)14-9-7-13(8-10-14)12(4)17(19)16(18)11(2)3/h13-15,20H,2,4-10H2,1,3H3/b17-16-
InChIKeyOTXVCAWIRUNMHC-MSUUIHNZSA-N
XLogP5.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol?
The IUPAC name of 1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol (CID 88953382) is 1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol.
What is the SMILES notation for 1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol?
The canonical SMILES for 1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol is C=C(C)/C(F)=C(/F)C(=C)C1CCC(C(O)CCC)CC1.
What is the InChIKey of 1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol?
The InChIKey is OTXVCAWIRUNMHC-MSUUIHNZSA-N. The full InChI is InChI=1S/C17H26F2O/c1-5-6-15(20)14-9-7-13(8-10-14)12(4)17(19)16(18)11(2)3/h13-15,20H,2,4-10H2,1,3H3/b17-16-.
What are the key properties of 1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol?
1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol has a molecular weight of 284.39 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]butan-1-ol is sourced from PubChem (CID 88953382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).