6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol

C29H50O2 — CID 19429968

IUPAC6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol
SMILESCCCCCc1ccc(C2CCC(CCCC(O)CC)(CCCC(O)CC)CC2)cc1
InChIInChI=1S/C29H50O2/c1-4-7-8-11-24-14-16-25(17-15-24)26-18-22-29(23-19-26,20-9-12-27(30)5-2)21-10-13-28(31)6-3/h14-17,26-28,30-31H,4-13,18-23H2,1-3H3
InChIKeyKYYAVVOSGOPTAF-UHFFFAOYSA-N
MW430.72 g/mol
LogP7.95
Rot. Bonds15

About 6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol

6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol (PubChem CID 19429968) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol.

Molecular Properties

Compound Name6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol
PubChem CID19429968
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol
SMILESCCCCCc1ccc(C2CCC(CCCC(O)CC)(CCCC(O)CC)CC2)cc1
InChIInChI=1S/C29H50O2/c1-4-7-8-11-24-14-16-25(17-15-24)26-18-22-29(23-19-26,20-9-12-27(30)5-2)21-10-13-28(31)6-3/h14-17,26-28,30-31H,4-13,18-23H2,1-3H3
InChIKeyKYYAVVOSGOPTAF-UHFFFAOYSA-N
XLogP7.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol?
The IUPAC name of 6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol (CID 19429968) is 6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol.
What is the SMILES notation for 6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol?
The canonical SMILES for 6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol is CCCCCc1ccc(C2CCC(CCCC(O)CC)(CCCC(O)CC)CC2)cc1.
What is the InChIKey of 6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol?
The InChIKey is KYYAVVOSGOPTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-4-7-8-11-24-14-16-25(17-15-24)26-18-22-29(23-19-26,20-9-12-27(30)5-2)21-10-13-28(31)6-3/h14-17,26-28,30-31H,4-13,18-23H2,1-3H3.
What are the key properties of 6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol?
6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol has a molecular weight of 430.72 g/mol, XLogP of 7.95, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-hydroxyhexyl)-4-(4-pentylphenyl)cyclohexyl]hexan-3-ol is sourced from PubChem (CID 19429968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).