[(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate

C17H26O3 — CID 101023990

IUPAC[(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C=O)CC[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h6,9,12,16H,5,7-8,10-11H2,1-4H3/b15-9+/t16-/m1/s1
InChIKeyFBYATBNUYFTTBA-HTRKUNOGSA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds6

About [(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate

[(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate (PubChem CID 101023990) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate
PubChem CID101023990
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C=O)CC[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h6,9,12,16H,5,7-8,10-11H2,1-4H3/b15-9+/t16-/m1/s1
InChIKeyFBYATBNUYFTTBA-HTRKUNOGSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Isodehydroluffariellolide
CID 6450975
methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
CID 122194613
(1S,4aS)-6-Formyl-1,4a-dimethyl-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-1,2,3,4,4a,7,8,8a-octahydro-naphthalene-1-carboxylic acid methyl ester
CID 44322197
4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
CID 10714247
ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
CID 122194614
ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate
CID 122194615
tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
CID 122194616
methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate
CID 122194618
4-[4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
CID 475336
[(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
CID 10760029
[(2E)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propyl] acetate
CID 14830794
[(2Z)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propyl] acetate
CID 14830795

Frequently Asked Questions

What is the IUPAC name of [(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate?
The IUPAC name of [(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate (CID 101023990) is [(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate.
What is the SMILES notation for [(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate?
The canonical SMILES for [(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate is CC(=O)OC/C=C(/C=O)CC[C@@H]1C(C)=CCCC1(C)C.
What is the InChIKey of [(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate?
The InChIKey is FBYATBNUYFTTBA-HTRKUNOGSA-N. The full InChI is InChI=1S/C17H26O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h6,9,12,16H,5,7-8,10-11H2,1-4H3/b15-9+/t16-/m1/s1.
What are the key properties of [(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate?
[(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-formyl-5-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl] acetate is sourced from PubChem (CID 101023990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).