[(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate

C17H30O2 — CID 12790951

IUPAC[(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate
SMILESCC(=O)OCCC(C)C/C=C(\CC=C(C)C)C(C)C
InChIInChI=1S/C17H30O2/c1-13(2)7-9-17(14(3)4)10-8-15(5)11-12-19-16(6)18/h7,10,14-15H,8-9,11-12H2,1-6H3/b17-10+
InChIKeyKFYQBHRHQJZQQS-LICLKQGHSA-N
MW266.42 g/mol
LogP4.90
Rot. Bonds8

About [(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate

[(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate (PubChem CID 12790951) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is [(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate.

Molecular Properties

Compound Name[(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate
PubChem CID12790951
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name[(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate
SMILESCC(=O)OCCC(C)C/C=C(\CC=C(C)C)C(C)C
InChIInChI=1S/C17H30O2/c1-13(2)7-9-17(14(3)4)10-8-15(5)11-12-19-16(6)18/h7,10,14-15H,8-9,11-12H2,1-6H3/b17-10+
InChIKeyKFYQBHRHQJZQQS-LICLKQGHSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl Acetate
CID 9017
Citronellyl propionate
CID 8834
Citronellyl butyrate
CID 8835
Citronellyl isobutyrate
CID 60985
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl valerate
CID 61416
Citronellyl isovalerate
CID 111440
Campholene acetate
CID 21149427
Lavandulyl acetate
CID 30247
Citronellol acetate, (S)-
CID 6999975
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3R)-
CID 6708682
4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-, 1-acetate, (2R)-
CID 14268092

Frequently Asked Questions

What is the IUPAC name of [(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate?
The IUPAC name of [(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate (CID 12790951) is [(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate.
What is the SMILES notation for [(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate?
The canonical SMILES for [(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate is CC(=O)OCCC(C)C/C=C(\CC=C(C)C)C(C)C.
What is the InChIKey of [(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate?
The InChIKey is KFYQBHRHQJZQQS-LICLKQGHSA-N. The full InChI is InChI=1S/C17H30O2/c1-13(2)7-9-17(14(3)4)10-8-15(5)11-12-19-16(6)18/h7,10,14-15H,8-9,11-12H2,1-6H3/b17-10+.
What are the key properties of [(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate?
[(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate has a molecular weight of 266.42 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-3,9-dimethyl-6-propan-2-yldeca-5,8-dienyl] acetate is sourced from PubChem (CID 12790951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).