(2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate

C16H25O2- — CID 21488837

IUPAC(2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate
SMILESCC(C)CCCC(C)CC1=C/C(=C/C(=O)[O-])CC1
InChIInChI=1S/C16H26O2/c1-12(2)5-4-6-13(3)9-14-7-8-15(10-14)11-16(17)18/h10-13H,4-9H2,1-3H3,(H,17,18)/p-1/b15-11+
InChIKeyLFJSWXAXZRVOMD-RVDMUPIBSA-M
MW249.37 g/mol
LogP3.24
Rot. Bonds7

About (2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate

(2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate (PubChem CID 21488837) has the molecular formula C16H25O2- and a molecular weight of 249.37 g/mol. Its IUPAC name is (2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate.

Molecular Properties

Compound Name(2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate
PubChem CID21488837
Molecular FormulaC16H25O2-
Molecular Weight249.37 g/mol
Exact Mass249.19
IUPAC Name(2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate
SMILESCC(C)CCCC(C)CC1=C/C(=C/C(=O)[O-])CC1
InChIInChI=1S/C16H26O2/c1-12(2)5-4-6-13(3)9-14-7-8-15(10-14)11-16(17)18/h10-13H,4-9H2,1-3H3,(H,17,18)/p-1/b15-11+
InChIKeyLFJSWXAXZRVOMD-RVDMUPIBSA-M
XLogP3.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate
CID 21399069
3,7,11-trimethyldodecanal
CID 14420009
sodium 3,7,11-trimethyldodecanoate
CID 23693334
ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate
CID 21399089
2,5,9,13-tetramethyltetradecane
CID 58292409
3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one
CID 21399151
(E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one
CID 137412886
3-(2-methylhexyl)cyclohex-2-en-1-one
CID 102046496
3,7,11,15-tetramethylhexadec-1-en-1-ol
CID 74375943
propane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene;yttrium
CID 59410843
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
(E)-2,6,10-trimethylundec-1-ene-1-thiol
CID 25254254

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate?
The IUPAC name of (2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate (CID 21488837) is (2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate.
What is the SMILES notation for (2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate?
The canonical SMILES for (2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate is CC(C)CCCC(C)CC1=C/C(=C/C(=O)[O-])CC1.
What is the InChIKey of (2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate?
The InChIKey is LFJSWXAXZRVOMD-RVDMUPIBSA-M. The full InChI is InChI=1S/C16H26O2/c1-12(2)5-4-6-13(3)9-14-7-8-15(10-14)11-16(17)18/h10-13H,4-9H2,1-3H3,(H,17,18)/p-1/b15-11+.
What are the key properties of (2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate?
(2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate has a molecular weight of 249.37 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate is sourced from PubChem (CID 21488837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).