octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate

C17H30O3 — CID 101395815

IUPACoctyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate
SMILESCCCCCCCCOC(=O)/C=C1/CC(C)(C)CC1O
InChIInChI=1S/C17H30O3/c1-4-5-6-7-8-9-10-20-16(19)11-14-12-17(2,3)13-15(14)18/h11,15,18H,4-10,12-13H2,1-3H3/b14-11-
InChIKeyOLYOKERACIKPMD-KAMYIIQDSA-N
MW282.42 g/mol
LogP4.00
Rot. Bonds8

About octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate

octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate (PubChem CID 101395815) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate.

Molecular Properties

Compound Nameoctyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate
PubChem CID101395815
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameoctyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate
SMILESCCCCCCCCOC(=O)/C=C1/CC(C)(C)CC1O
InChIInChI=1S/C17H30O3/c1-4-5-6-7-8-9-10-20-16(19)11-14-12-17(2,3)13-15(14)18/h11,15,18H,4-10,12-13H2,1-3H3/b14-11-
InChIKeyOLYOKERACIKPMD-KAMYIIQDSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
hexadecyl 2-oxoacetate
CID 18914773
octadecyl 2-oxoacetate
CID 18914774
tetradecyl 2-oxoacetate
CID 23031051
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate?
The IUPAC name of octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate (CID 101395815) is octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate.
What is the SMILES notation for octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate?
The canonical SMILES for octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate is CCCCCCCCOC(=O)/C=C1/CC(C)(C)CC1O.
What is the InChIKey of octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate?
The InChIKey is OLYOKERACIKPMD-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-5-6-7-8-9-10-20-16(19)11-14-12-17(2,3)13-15(14)18/h11,15,18H,4-10,12-13H2,1-3H3/b14-11-.
What are the key properties of octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate?
octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate has a molecular weight of 282.42 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2Z)-2-(2-hydroxy-4,4-dimethylcyclopentylidene)acetate is sourced from PubChem (CID 101395815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).