[(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate

C16H26O2 — CID 6450542

IUPAC[(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate
SMILESCC[C@@H](/C=C/C1=C(C)CCCC1(C)C)OC(C)=O
InChIInChI=1S/C16H26O2/c1-6-14(18-13(3)17)9-10-15-12(2)8-7-11-16(15,4)5/h9-10,14H,6-8,11H2,1-5H3/b10-9+/t14-/m0/s1
InChIKeyZFLGHRQDYOPHNY-HBWSCVEGSA-N
MW250.38 g/mol
LogP4.41
Rot. Bonds4

About [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate

[(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate (PubChem CID 6450542) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate
PubChem CID6450542
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name[(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate
SMILESCC[C@@H](/C=C/C1=C(C)CCCC1(C)C)OC(C)=O
InChIInChI=1S/C16H26O2/c1-6-14(18-13(3)17)9-10-15-12(2)8-7-11-16(15,4)5/h9-10,14H,6-8,11H2,1-5H3/b10-9+/t14-/m0/s1
InChIKeyZFLGHRQDYOPHNY-HBWSCVEGSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate?
The IUPAC name of [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate (CID 6450542) is [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate.
What is the SMILES notation for [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate?
The canonical SMILES for [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate is CC[C@@H](/C=C/C1=C(C)CCCC1(C)C)OC(C)=O.
What is the InChIKey of [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate?
The InChIKey is ZFLGHRQDYOPHNY-HBWSCVEGSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-14(18-13(3)17)9-10-15-12(2)8-7-11-16(15,4)5/h9-10,14H,6-8,11H2,1-5H3/b10-9+/t14-/m0/s1.
What are the key properties of [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate?
[(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate has a molecular weight of 250.38 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate is sourced from PubChem (CID 6450542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).