[(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate

C18H34O3 — CID 156587701

IUPAC[(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate
SMILESC/C=C/CCC(C)(C)CCCCCCCC(O)OC(C)=O
InChIInChI=1S/C18H34O3/c1-5-6-11-14-18(3,4)15-12-9-7-8-10-13-17(20)21-16(2)19/h5-6,17,20H,7-15H2,1-4H3/b6-5+
InChIKeyWEEPCQPCASXQBJ-AATRIKPKSA-N
MW298.47 g/mol
LogP4.98
Rot. Bonds12

About [(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate

[(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate (PubChem CID 156587701) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is [(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate
PubChem CID156587701
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name[(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate
SMILESC/C=C/CCC(C)(C)CCCCCCCC(O)OC(C)=O
InChIInChI=1S/C18H34O3/c1-5-6-11-14-18(3,4)15-12-9-7-8-10-13-17(20)21-16(2)19/h5-6,17,20H,7-15H2,1-4H3/b6-5+
InChIKeyWEEPCQPCASXQBJ-AATRIKPKSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-hydroxytetradecyl acetate
CID 6365614
bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate
CID 174421880
17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal
CID 87881024
10,10-dimethylhenicos-2-ene
CID 123622091
8,8-dimethylundec-2-ene
CID 123615624
[(2E,10E)-7,7-dimethyltrideca-2,10-dienyl] acetate
CID 135274081
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
3,4,4-trimethylnon-7-en-2-one
CID 90754552
1-hydroxyethyl (Z)-hept-5-enoate
CID 142426639
7,7,14-trimethylpentadecanoic acid
CID 91490028
4-hydroxy-10,10-dimethyltridecanoic acid
CID 139805466
2-methyldec-8-en-2-ol
CID 173164582

Frequently Asked Questions

What is the IUPAC name of [(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate?
The IUPAC name of [(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate (CID 156587701) is [(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate.
What is the SMILES notation for [(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate?
The canonical SMILES for [(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate is C/C=C/CCC(C)(C)CCCCCCCC(O)OC(C)=O.
What is the InChIKey of [(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate?
The InChIKey is WEEPCQPCASXQBJ-AATRIKPKSA-N. The full InChI is InChI=1S/C18H34O3/c1-5-6-11-14-18(3,4)15-12-9-7-8-10-13-17(20)21-16(2)19/h5-6,17,20H,7-15H2,1-4H3/b6-5+.
What are the key properties of [(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate?
[(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate has a molecular weight of 298.47 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate is sourced from PubChem (CID 156587701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).