[4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate

C17H22O2 — CID 162938986

IUPAC[4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate
SMILESC=C1CC[C@](C)(c2ccc(COC(C)=O)cc2)[C@H]1C
InChIInChI=1S/C17H22O2/c1-12-9-10-17(4,13(12)2)16-7-5-15(6-8-16)11-19-14(3)18/h5-8,13H,1,9-11H2,2-4H3/t13-,17-/m0/s1
InChIKeyBLWLBVOWKLVDOD-GUYCJALGSA-N
MW258.36 g/mol
LogP3.99
Rot. Bonds3

About [4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate

[4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate (PubChem CID 162938986) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is [4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate
PubChem CID162938986
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name[4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate
SMILESC=C1CC[C@](C)(c2ccc(COC(C)=O)cc2)[C@H]1C
InChIInChI=1S/C17H22O2/c1-12-9-10-17(4,13(12)2)16-7-5-15(6-8-16)11-19-14(3)18/h5-8,13H,1,9-11H2,2-4H3/t13-,17-/m0/s1
InChIKeyBLWLBVOWKLVDOD-GUYCJALGSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.99
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

Benzyl isobutyrate
CID 7646
Benzyl isovalerate
CID 7651
O-Methylbenzyl acetate
CID 87085
1-Phenylethyl 2-methylpropanoate
CID 569214
Dimethrin
CID 6265
Benzenemethanol, 4-methyl-, 1-acetate
CID 75187
Benzyl 2-methylbutyrate
CID 91849
p-Isopropylbenzyl acetate
CID 100990
alpha,alpha-Dimethylbenzyl isobutyrate
CID 11830590
Benzyl pivalate
CID 74977
Benzenemethanol, 2,4-dimethyl-, 1-acetate
CID 94602
(4-(Methoxymethyl)phenyl)methyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
CID 36819

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate?
The IUPAC name of [4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate (CID 162938986) is [4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate?
The canonical SMILES for [4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate is C=C1CC[C@](C)(c2ccc(COC(C)=O)cc2)[C@H]1C.
What is the InChIKey of [4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate?
The InChIKey is BLWLBVOWKLVDOD-GUYCJALGSA-N. The full InChI is InChI=1S/C17H22O2/c1-12-9-10-17(4,13(12)2)16-7-5-15(6-8-16)11-19-14(3)18/h5-8,13H,1,9-11H2,2-4H3/t13-,17-/m0/s1.
What are the key properties of [4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate?
[4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate has a molecular weight of 258.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate is sourced from PubChem (CID 162938986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).