6-(hydroxymethyl)octyl acetate

C11H22O3 — CID 175369480

IUPAC6-(hydroxymethyl)octyl acetate
SMILESCCC(CO)CCCCCOC(C)=O
InChIInChI=1S/C11H22O3/c1-3-11(9-12)7-5-4-6-8-14-10(2)13/h11-12H,3-9H2,1-2H3
InChIKeyQBICOCIVLHQISW-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds8

About 6-(hydroxymethyl)octyl acetate

6-(hydroxymethyl)octyl acetate (PubChem CID 175369480) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 6-(hydroxymethyl)octyl acetate.

Molecular Properties

Compound Name6-(hydroxymethyl)octyl acetate
PubChem CID175369480
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name6-(hydroxymethyl)octyl acetate
SMILESCCC(CO)CCCCCOC(C)=O
InChIInChI=1S/C11H22O3/c1-3-11(9-12)7-5-4-6-8-14-10(2)13/h11-12H,3-9H2,1-2H3
InChIKeyQBICOCIVLHQISW-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
11-acetyloxyundecyl acetate
CID 87784419
6-methylheptyl acetate
CID 175958030
[4-hydroxy-3-(hydroxymethyl)butyl] acetate
CID 87761693
5-chloroheptyl acetate
CID 527863
[9-hydroxy-8-(hydroxymethyl)nonyl] 2-methylprop-2-enoate
CID 23046622
acetic acid;2-ethylhexane-1,6-diol
CID 175223749
ethanol;hexadecyl acetate
CID 87919670
[(2S)-2-(hydroxymethyl)butyl] acetate
CID 58892806
[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
2-ethyldodecan-1-ol
CID 545553

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)octyl acetate?
The IUPAC name of 6-(hydroxymethyl)octyl acetate (CID 175369480) is 6-(hydroxymethyl)octyl acetate.
What is the SMILES notation for 6-(hydroxymethyl)octyl acetate?
The canonical SMILES for 6-(hydroxymethyl)octyl acetate is CCC(CO)CCCCCOC(C)=O.
What is the InChIKey of 6-(hydroxymethyl)octyl acetate?
The InChIKey is QBICOCIVLHQISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-3-11(9-12)7-5-4-6-8-14-10(2)13/h11-12H,3-9H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)octyl acetate?
6-(hydroxymethyl)octyl acetate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)octyl acetate is sourced from PubChem (CID 175369480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).