ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate

C18H28O2 — CID 21399089

IUPACethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(C)C/C=C(\C)CC)CC1
InChIInChI=1S/C18H28O2/c1-5-14(3)7-8-15(4)11-16-9-10-17(12-16)13-18(19)20-6-2/h7,12-13,15H,5-6,8-11H2,1-4H3/b14-7+,17-13+
InChIKeyPTINRBMCFRGPOP-AANPPSTGSA-N
MW276.42 g/mol
LogP4.97
Rot. Bonds7

About ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate

ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate (PubChem CID 21399089) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate
PubChem CID21399089
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(C)C/C=C(\C)CC)CC1
InChIInChI=1S/C18H28O2/c1-5-14(3)7-8-15(4)11-16-9-10-17(12-16)13-18(19)20-6-2/h7,12-13,15H,5-6,8-11H2,1-4H3/b14-7+,17-13+
InChIKeyPTINRBMCFRGPOP-AANPPSTGSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate (CID 21399089) is ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate is CCOC(=O)/C=C1/C=C(CC(C)C/C=C(\C)CC)CC1.
What is the InChIKey of ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate?
The InChIKey is PTINRBMCFRGPOP-AANPPSTGSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-14(3)7-8-15(4)11-16-9-10-17(12-16)13-18(19)20-6-2/h7,12-13,15H,5-6,8-11H2,1-4H3/b14-7+,17-13+.
What are the key properties of ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate?
ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate has a molecular weight of 276.42 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate is sourced from PubChem (CID 21399089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).