1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol

C21H40O4 — CID 57290545

IUPAC1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol
SMILESOCC1CCC(O)(CCCCCCC2(CO)CCC(CO)CC2)CC1
InChIInChI=1S/C21H40O4/c22-15-18-5-11-20(17-24,12-6-18)9-3-1-2-4-10-21(25)13-7-19(16-23)8-14-21/h18-19,22-25H,1-17H2
InChIKeySNAWPKXNHUVKEQ-UHFFFAOYSA-N
MW356.55 g/mol
LogP3.40
Rot. Bonds10

About 1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol

1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol (PubChem CID 57290545) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol
PubChem CID57290545
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol
SMILESOCC1CCC(O)(CCCCCCC2(CO)CCC(CO)CC2)CC1
InChIInChI=1S/C21H40O4/c22-15-18-5-11-20(17-24,12-6-18)9-3-1-2-4-10-21(25)13-7-19(16-23)8-14-21/h18-19,22-25H,1-17H2
InChIKeySNAWPKXNHUVKEQ-UHFFFAOYSA-N
XLogP3.40
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-4-ethylcyclohexan-1-ol
CID 65147378
1-(fluoromethyl)-4-(hydroxymethyl)cyclohexan-1-ol
CID 168857252
(4-tert-butyl-1-octylcyclohexyl)methanol
CID 66026572
1-(6-hydroxyhexyl)cyclopentan-1-ol
CID 70524095
[1-[5-(methylamino)pentyl]cyclopropyl]methanol
CID 142820171
1-(6,6-dihydroxyhexyl)cyclohexane-1,4-diol
CID 123208346
4-methyl-1-pentylcyclohexan-1-ol
CID 65147316
(1-hexylcyclohexyl)methanol
CID 66024993
1-[3-(1-hydroxycyclopropyl)propyl]cyclopropan-1-ol
CID 916078
(4-octyloxan-4-yl)methanol
CID 66024090
1,2-dioxaspiro[2.5]octan-6-ylmethanol
CID 141153592
1-heptadecylcyclopropan-1-ol
CID 2802251

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol?
The IUPAC name of 1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol (CID 57290545) is 1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol.
What is the SMILES notation for 1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol?
The canonical SMILES for 1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol is OCC1CCC(O)(CCCCCCC2(CO)CCC(CO)CC2)CC1.
What is the InChIKey of 1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol?
The InChIKey is SNAWPKXNHUVKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c22-15-18-5-11-20(17-24,12-6-18)9-3-1-2-4-10-21(25)13-7-19(16-23)8-14-21/h18-19,22-25H,1-17H2.
What are the key properties of 1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol?
1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol has a molecular weight of 356.55 g/mol, XLogP of 3.40, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1,4-bis(hydroxymethyl)cyclohexyl]hexyl]-4-(hydroxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 57290545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).