[(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate

C13H22O2 — CID 163043628

IUPAC[(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate
SMILESC=CC(C)(C)[C@H](C=C(C)C)OC(=O)CC
InChIInChI=1S/C13H22O2/c1-7-12(14)15-11(9-10(3)4)13(5,6)8-2/h8-9,11H,2,7H2,1,3-6H3/t11-/m0/s1
InChIKeyOTRUQIDANLIZDL-NSHDSACASA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds5

About [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate

[(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate (PubChem CID 163043628) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate.

Molecular Properties

Compound Name[(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate
PubChem CID163043628
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate
SMILESC=CC(C)(C)[C@H](C=C(C)C)OC(=O)CC
InChIInChI=1S/C13H22O2/c1-7-12(14)15-11(9-10(3)4)13(5,6)8-2/h8-9,11H,2,7H2,1,3-6H3/t11-/m0/s1
InChIKeyOTRUQIDANLIZDL-NSHDSACASA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
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

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CID 91710264
(S,E)-Lyratol propanoate
CID 91748889
3,3,6-Trimethylhepta-1,5-dien-4-yl propanoate
CID 101415797
(E)-2-Hexenyl (Z)-3-hexenoate
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4,8-Dimethylnona-3,7-dien-2-yl acetate
CID 549546
[(3S,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate
CID 23426432
[(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate
CID 150297779
3,5,5-Trimethylhex-2-enyl acetate
CID 6365338
[(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate
CID 46934065

Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate?
The IUPAC name of [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate (CID 163043628) is [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate.
What is the SMILES notation for [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate?
The canonical SMILES for [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate is C=CC(C)(C)[C@H](C=C(C)C)OC(=O)CC.
What is the InChIKey of [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate?
The InChIKey is OTRUQIDANLIZDL-NSHDSACASA-N. The full InChI is InChI=1S/C13H22O2/c1-7-12(14)15-11(9-10(3)4)13(5,6)8-2/h8-9,11H,2,7H2,1,3-6H3/t11-/m0/s1.
What are the key properties of [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate?
[(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate is sourced from PubChem (CID 163043628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).