hept-6-en-2-yl 4-methylpent-4-enoate

C13H22O2 — CID 162414238

IUPAChept-6-en-2-yl 4-methylpent-4-enoate
SMILESC=CCCCC(C)OC(=O)CCC(=C)C
InChIInChI=1S/C13H22O2/c1-5-6-7-8-12(4)15-13(14)10-9-11(2)3/h5,12H,1-2,6-10H2,3-4H3
InChIKeyQABDCKGDJYZHOV-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds8

About hept-6-en-2-yl 4-methylpent-4-enoate

hept-6-en-2-yl 4-methylpent-4-enoate (PubChem CID 162414238) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is hept-6-en-2-yl 4-methylpent-4-enoate.

Molecular Properties

Compound Namehept-6-en-2-yl 4-methylpent-4-enoate
PubChem CID162414238
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namehept-6-en-2-yl 4-methylpent-4-enoate
SMILESC=CCCCC(C)OC(=O)CCC(=C)C
InChIInChI=1S/C13H22O2/c1-5-6-7-8-12(4)15-13(14)10-9-11(2)3/h5,12H,1-2,6-10H2,3-4H3
InChIKeyQABDCKGDJYZHOV-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-6-en-2-yl 4-methylpent-4-enoate?
The IUPAC name of hept-6-en-2-yl 4-methylpent-4-enoate (CID 162414238) is hept-6-en-2-yl 4-methylpent-4-enoate.
What is the SMILES notation for hept-6-en-2-yl 4-methylpent-4-enoate?
The canonical SMILES for hept-6-en-2-yl 4-methylpent-4-enoate is C=CCCCC(C)OC(=O)CCC(=C)C.
What is the InChIKey of hept-6-en-2-yl 4-methylpent-4-enoate?
The InChIKey is QABDCKGDJYZHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-6-7-8-12(4)15-13(14)10-9-11(2)3/h5,12H,1-2,6-10H2,3-4H3.
What are the key properties of hept-6-en-2-yl 4-methylpent-4-enoate?
hept-6-en-2-yl 4-methylpent-4-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-en-2-yl 4-methylpent-4-enoate is sourced from PubChem (CID 162414238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).