hept-2-enyl 3-methylbutanoate

C12H22O2 — CID 3023610

IUPAChept-2-enyl 3-methylbutanoate
SMILESCCCCC=CCOC(=O)CC(C)C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyACRNCNWXWBBKGP-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About hept-2-enyl 3-methylbutanoate

hept-2-enyl 3-methylbutanoate (PubChem CID 3023610) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is hept-2-enyl 3-methylbutanoate.

Molecular Properties

Compound Namehept-2-enyl 3-methylbutanoate
PubChem CID3023610
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namehept-2-enyl 3-methylbutanoate
SMILESCCCCC=CCOC(=O)CC(C)C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyACRNCNWXWBBKGP-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
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-2-enyl 3-methylbutanoate?
The IUPAC name of hept-2-enyl 3-methylbutanoate (CID 3023610) is hept-2-enyl 3-methylbutanoate.
What is the SMILES notation for hept-2-enyl 3-methylbutanoate?
The canonical SMILES for hept-2-enyl 3-methylbutanoate is CCCCC=CCOC(=O)CC(C)C.
What is the InChIKey of hept-2-enyl 3-methylbutanoate?
The InChIKey is ACRNCNWXWBBKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of hept-2-enyl 3-methylbutanoate?
hept-2-enyl 3-methylbutanoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-enyl 3-methylbutanoate is sourced from PubChem (CID 3023610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).