[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate

C19H28O5 — CID 16664238

IUPAC[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate
SMILESC=C1CCCC(C)(C)[C@@H]1C[C@H](OC(C)=O)/C(=C/C=O)COC(C)=O
InChIInChI=1S/C19H28O5/c1-13-7-6-9-19(4,5)17(13)11-18(24-15(3)22)16(8-10-20)12-23-14(2)21/h8,10,17-18H,1,6-7,9,11-12H2,2-5H3/b16-8+/t17-,18+/m1/s1
InChIKeyBDJHWHPFANDUHR-NGLGELEOSA-N
MW336.43 g/mol
LogP3.38
Rot. Bonds7

About [(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate

[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate (PubChem CID 16664238) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate
PubChem CID16664238
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate
SMILESC=C1CCCC(C)(C)[C@@H]1C[C@H](OC(C)=O)/C(=C/C=O)COC(C)=O
InChIInChI=1S/C19H28O5/c1-13-7-6-9-19(4,5)17(13)11-18(24-15(3)22)16(8-10-20)12-23-14(2)21/h8,10,17-18H,1,6-7,9,11-12H2,2-5H3/b16-8+/t17-,18+/m1/s1
InChIKeyBDJHWHPFANDUHR-NGLGELEOSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpentanoic acid
CID 75163682
(3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol
CID 102445404
[(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate
CID 162967159
(2S)-2-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,8-dimethyldeca-3,7-dienyl]-1,1-dimethyl-3-methylidenecyclohexane
CID 132559350
methyl 2-[5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyl-1,4-dioxan-2-yl]propanoate
CID 71431382
(Z)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-ol
CID 163006051
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane
CID 71402169
[(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate
CID 10563588
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742
(2E,6E)-9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-diene-1,5-diol
CID 14706914

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate?
The IUPAC name of [(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate (CID 16664238) is [(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate.
What is the SMILES notation for [(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate?
The canonical SMILES for [(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate is C=C1CCCC(C)(C)[C@@H]1C[C@H](OC(C)=O)/C(=C/C=O)COC(C)=O.
What is the InChIKey of [(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate?
The InChIKey is BDJHWHPFANDUHR-NGLGELEOSA-N. The full InChI is InChI=1S/C19H28O5/c1-13-7-6-9-19(4,5)17(13)11-18(24-15(3)22)16(8-10-20)12-23-14(2)21/h8,10,17-18H,1,6-7,9,11-12H2,2-5H3/b16-8+/t17-,18+/m1/s1.
What are the key properties of [(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate?
[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate has a molecular weight of 336.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate is sourced from PubChem (CID 16664238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).