ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate

C18H30O3 — CID 21399069

IUPACethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(C)CCC(C)(O)CC)CC1
InChIInChI=1S/C18H30O3/c1-5-18(4,20)10-9-14(3)11-15-7-8-16(12-15)13-17(19)21-6-2/h12-14,20H,5-11H2,1-4H3/b16-13+
InChIKeySAHBTTCHGFZIDZ-DTQAZKPQSA-N
MW294.44 g/mol
LogP4.16
Rot. Bonds8

About ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate

ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate (PubChem CID 21399069) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate
PubChem CID21399069
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Nameethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(C)CCC(C)(O)CC)CC1
InChIInChI=1S/C18H30O3/c1-5-18(4,20)10-9-14(3)11-15-7-8-16(12-15)13-17(19)21-6-2/h12-14,20H,5-11H2,1-4H3/b16-13+
InChIKeySAHBTTCHGFZIDZ-DTQAZKPQSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate
CID 21399113
ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate
CID 21399089
ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate
CID 21399180
S-ethyl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
CID 21399145
ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate
CID 54312349
(2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate
CID 21488837
ethyl (2E)-2-[3,5-bis(trimethylsilyl)cyclohepta-2,4-dien-1-ylidene]acetate
CID 11186348
ethyl (2Z)-2-cyclopent-2-en-1-ylideneacetate
CID 100915325
ethyl 2-[3-(4-methoxyphenyl)cyclopent-2-en-1-ylidene]acetate
CID 73188801
ethyl (2E)-2-[3-(dimethylamino)cyclohex-2-en-1-ylidene]acetate
CID 83854803
ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate
CID 21399155
ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
CID 23000922

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate (CID 21399069) is ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate is CCOC(=O)/C=C1/C=C(CC(C)CCC(C)(O)CC)CC1.
What is the InChIKey of ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate?
The InChIKey is SAHBTTCHGFZIDZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H30O3/c1-5-18(4,20)10-9-14(3)11-15-7-8-16(12-15)13-17(19)21-6-2/h12-14,20H,5-11H2,1-4H3/b16-13+.
What are the key properties of ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate?
ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate has a molecular weight of 294.44 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate is sourced from PubChem (CID 21399069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).