[(E,2R)-hept-3-en-2-yl] butanoate

C11H20O2 — CID 139691826

IUPAC[(E,2R)-hept-3-en-2-yl] butanoate
SMILESCCC/C=C/[C@@H](C)OC(=O)CCC
InChIInChI=1S/C11H20O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h7,9-10H,4-6,8H2,1-3H3/b9-7+/t10-/m1/s1
InChIKeyPBGJHMUYJGWNAX-TTZKWOQHSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds6

About [(E,2R)-hept-3-en-2-yl] butanoate

[(E,2R)-hept-3-en-2-yl] butanoate (PubChem CID 139691826) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(E,2R)-hept-3-en-2-yl] butanoate.

Molecular Properties

Compound Name[(E,2R)-hept-3-en-2-yl] butanoate
PubChem CID139691826
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(E,2R)-hept-3-en-2-yl] butanoate
SMILESCCC/C=C/[C@@H](C)OC(=O)CCC
InChIInChI=1S/C11H20O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h7,9-10H,4-6,8H2,1-3H3/b9-7+/t10-/m1/s1
InChIKeyPBGJHMUYJGWNAX-TTZKWOQHSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Hexenyl acetate, (2E)-
CID 2733294
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
2-Hexenyl propionate, (2E)-
CID 5352463
2-Heptenyl acetate, (2E)-
CID 5363203
Ethyl cis-4-heptenoate
CID 15824502
2-Octen-1-yl acetate, (2E)-
CID 5463875
Ethyl 4-octenoate, (4E)-
CID 5352799
2-Octen-1-yl butyrate, (2E)-
CID 5362591
Nonadienyl acetate, (2E,6Z)-
CID 5363120
Hex-2-enyl butyrate
CID 104485

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-hept-3-en-2-yl] butanoate?
The IUPAC name of [(E,2R)-hept-3-en-2-yl] butanoate (CID 139691826) is [(E,2R)-hept-3-en-2-yl] butanoate.
What is the SMILES notation for [(E,2R)-hept-3-en-2-yl] butanoate?
The canonical SMILES for [(E,2R)-hept-3-en-2-yl] butanoate is CCC/C=C/[C@@H](C)OC(=O)CCC.
What is the InChIKey of [(E,2R)-hept-3-en-2-yl] butanoate?
The InChIKey is PBGJHMUYJGWNAX-TTZKWOQHSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h7,9-10H,4-6,8H2,1-3H3/b9-7+/t10-/m1/s1.
What are the key properties of [(E,2R)-hept-3-en-2-yl] butanoate?
[(E,2R)-hept-3-en-2-yl] butanoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-hept-3-en-2-yl] butanoate is sourced from PubChem (CID 139691826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).