ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate

C16H24O2 — CID 142826813

IUPACethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate
SMILESC=C/C=C(\C=C/C)C1(C(=O)OC)CC=CC1.CC
InChIInChI=1S/C14H18O2.C2H6/c1-4-8-12(9-5-2)14(13(15)16-3)10-6-7-11-14;1-2/h4-9H,1,10-11H2,2-3H3;1-2H3/b9-5-,12-8+;
InChIKeyCINGPWKUPBECQC-QBZUAKEHSA-N
MW248.37 g/mol
LogP4.21
Rot. Bonds4

About ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate

ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate (PubChem CID 142826813) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate
PubChem CID142826813
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate
SMILESC=C/C=C(\C=C/C)C1(C(=O)OC)CC=CC1.CC
InChIInChI=1S/C14H18O2.C2H6/c1-4-8-12(9-5-2)14(13(15)16-3)10-6-7-11-14;1-2/h4-9H,1,10-11H2,2-3H3;1-2H3/b9-5-,12-8+;
InChIKeyCINGPWKUPBECQC-QBZUAKEHSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate (CID 142826813) is ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate is C=C/C=C(\C=C/C)C1(C(=O)OC)CC=CC1.CC.
What is the InChIKey of ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate?
The InChIKey is CINGPWKUPBECQC-QBZUAKEHSA-N. The full InChI is InChI=1S/C14H18O2.C2H6/c1-4-8-12(9-5-2)14(13(15)16-3)10-6-7-11-14;1-2/h4-9H,1,10-11H2,2-3H3;1-2H3/b9-5-,12-8+;.
What are the key properties of ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate?
ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 142826813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).