[(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate

C23H32O2 — CID 7057536

IUPAC[(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate
SMILESCC[C@H](OC(=O)c1ccccc1)C(C)(C)/C=C/[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C23H32O2/c1-7-20(25-21(24)18-11-9-8-10-12-18)22(3,4)16-15-19-14-13-17(2)23(19,5)6/h8-13,15-16,19-20H,7,14H2,1-6H3/b16-15+/t19-,20-/m0/s1
InChIKeyYFVLNVDXVHNQCT-LOVRKWTRSA-N
MW340.51 g/mol
LogP6.20
Rot. Bonds6

About [(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate

[(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate (PubChem CID 7057536) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is [(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate
PubChem CID7057536
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name[(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate
SMILESCC[C@H](OC(=O)c1ccccc1)C(C)(C)/C=C/[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C23H32O2/c1-7-20(25-21(24)18-11-9-8-10-12-18)22(3,4)16-15-19-14-13-17(2)23(19,5)6/h8-13,15-16,19-20H,7,14H2,1-6H3/b16-15+/t19-,20-/m0/s1
InChIKeyYFVLNVDXVHNQCT-LOVRKWTRSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate
CID 163178583
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
[(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate
CID 177499284
(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
CID 23126060
1-aminopropyl benzoate;copper
CID 70588917
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate
CID 102274261
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
(4-benzoyloxy-4-propyloctan-3-yl) benzoate
CID 142273547
(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
CID 69305022

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate?
The IUPAC name of [(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate (CID 7057536) is [(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate.
What is the SMILES notation for [(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate?
The canonical SMILES for [(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate is CC[C@H](OC(=O)c1ccccc1)C(C)(C)/C=C/[C@@H]1CC=C(C)C1(C)C.
What is the InChIKey of [(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate?
The InChIKey is YFVLNVDXVHNQCT-LOVRKWTRSA-N. The full InChI is InChI=1S/C23H32O2/c1-7-20(25-21(24)18-11-9-8-10-12-18)22(3,4)16-15-19-14-13-17(2)23(19,5)6/h8-13,15-16,19-20H,7,14H2,1-6H3/b16-15+/t19-,20-/m0/s1.
What are the key properties of [(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate?
[(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate has a molecular weight of 340.51 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate is sourced from PubChem (CID 7057536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).