10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol

C22H44O3 — CID 70440646

IUPAC10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol
SMILESCCCCC1CCCC(CO)(CCCCCCCCCCO)C1CO
InChIInChI=1S/C22H44O3/c1-2-3-13-20-14-12-16-22(19-25,21(20)18-24)15-10-8-6-4-5-7-9-11-17-23/h20-21,23-25H,2-19H2,1H3
InChIKeyAYBCXHUEGDBJJK-UHFFFAOYSA-N
MW356.59 g/mol
LogP5.07
Rot. Bonds15

About 10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol

10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol (PubChem CID 70440646) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol.

Molecular Properties

Compound Name10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol
PubChem CID70440646
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol
SMILESCCCCC1CCCC(CO)(CCCCCCCCCCO)C1CO
InChIInChI=1S/C22H44O3/c1-2-3-13-20-14-12-16-22(19-25,21(20)18-24)15-10-8-6-4-5-7-9-11-17-23/h20-21,23-25H,2-19H2,1H3
InChIKeyAYBCXHUEGDBJJK-UHFFFAOYSA-N
XLogP5.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine
CID 166653740
[2-butyl-1-(hydroxymethyl)cyclohexyl]methanol
CID 18784276
methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate
CID 70384554
trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol
CID 57092877
2-butyl-2-(hydroxymethyl)cyclooctan-1-ol
CID 139913828
5-[(1R,2S)-2-decylcyclopropyl]pentan-1-ol
CID 10923562
(3-hexyl-2-methyloxolan-3-yl)methanol
CID 114535546
cyclopentane;heptan-1-ol
CID 67743397
2-(2-bromo-2-hexadecylcyclohexyl)ethanol
CID 122610718
2-(2-bromo-2-dodecylcyclohexyl)ethanol
CID 122612047
butan-1-ol;2-butyl-N-methylcycloheptan-1-amine
CID 71071246
1-octyl-2-pentylcyclopentane
CID 170668279

Frequently Asked Questions

What is the IUPAC name of 10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol?
The IUPAC name of 10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol (CID 70440646) is 10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol.
What is the SMILES notation for 10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol?
The canonical SMILES for 10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol is CCCCC1CCCC(CO)(CCCCCCCCCCO)C1CO.
What is the InChIKey of 10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol?
The InChIKey is AYBCXHUEGDBJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-2-3-13-20-14-12-16-22(19-25,21(20)18-24)15-10-8-6-4-5-7-9-11-17-23/h20-21,23-25H,2-19H2,1H3.
What are the key properties of 10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol?
10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol has a molecular weight of 356.59 g/mol, XLogP of 5.07, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol is sourced from PubChem (CID 70440646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).