[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate

C16H26O2 — CID 15895494

IUPAC[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
SMILESCC(=O)O/C=C(/C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O2/c1-12(11-18-14(3)17)8-9-15-13(2)7-6-10-16(15,4)5/h11H,6-10H2,1-5H3/b12-11-
InChIKeyKANRHVCQKJROFZ-QXMHVHEDSA-N
MW250.38 g/mol
LogP4.76
Rot. Bonds4

About [(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate

[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate (PubChem CID 15895494) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is [(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate.

Molecular Properties

Compound Name[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
PubChem CID15895494
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
SMILESCC(=O)O/C=C(/C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O2/c1-12(11-18-14(3)17)8-9-15-13(2)7-6-10-16(15,4)5/h11H,6-10H2,1-5H3/b12-11-
InChIKeyKANRHVCQKJROFZ-QXMHVHEDSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610
2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene
CID 151007531
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid
CID 158859866
(2Z,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoic acid
CID 5326825
[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
CID 91120791
(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
CID 15381898
15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
CID 102509392

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate?
The IUPAC name of [(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate (CID 15895494) is [(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate.
What is the SMILES notation for [(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate?
The canonical SMILES for [(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate is CC(=O)O/C=C(/C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of [(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate?
The InChIKey is KANRHVCQKJROFZ-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H26O2/c1-12(11-18-14(3)17)8-9-15-13(2)7-6-10-16(15,4)5/h11H,6-10H2,1-5H3/b12-11-.
What are the key properties of [(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate?
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate has a molecular weight of 250.38 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate is sourced from PubChem (CID 15895494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).