[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate

C15H22O3 — CID 11010388

IUPAC[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/C/C(C)=C\CC(C)(C)CC1=O
InChIInChI=1S/C15H22O3/c1-11-5-7-15(3,4)10-14(17)13(9-11)6-8-18-12(2)16/h5-6H,7-10H2,1-4H3/b11-5-,13-6-
InChIKeyWWVPZNIBYDWLRA-WQWBYLBGSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds2

About [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate

[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate (PubChem CID 11010388) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate
PubChem CID11010388
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/C/C(C)=C\CC(C)(C)CC1=O
InChIInChI=1S/C15H22O3/c1-11-5-7-15(3,4)10-14(17)13(9-11)6-8-18-12(2)16/h5-6H,7-10H2,1-4H3/b11-5-,13-6-
InChIKeyWWVPZNIBYDWLRA-WQWBYLBGSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate
CID 14643774
(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
CID 13490448
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
2-cyclopropylideneethyl acetate
CID 14809849
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 86157121
2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid
CID 13490446
2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 56637100
[2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate
CID 134835207
3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one
CID 13156828
[3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate
CID 78385386
(3E)-5,5-dimethyl-3-(4-oxopentylidene)-2-propan-2-ylidenecyclohexan-1-one
CID 11776795
3-methylbut-2-enyl acetate
CID 87304509

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate?
The IUPAC name of [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate (CID 11010388) is [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate.
What is the SMILES notation for [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate?
The canonical SMILES for [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate is CC(=O)OC/C=C1/C/C(C)=C\CC(C)(C)CC1=O.
What is the InChIKey of [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate?
The InChIKey is WWVPZNIBYDWLRA-WQWBYLBGSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-5-7-15(3,4)10-14(17)13(9-11)6-8-18-12(2)16/h5-6H,7-10H2,1-4H3/b11-5-,13-6-.
What are the key properties of [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate?
[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate is sourced from PubChem (CID 11010388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).