ethyl (E)-3-ethenylhept-5-enoate

C11H18O2 — CID 121217082

IUPACethyl (E)-3-ethenylhept-5-enoate
SMILESC=CC(C/C=C/C)CC(=O)OCC
InChIInChI=1S/C11H18O2/c1-4-7-8-10(5-2)9-11(12)13-6-3/h4-5,7,10H,2,6,8-9H2,1,3H3/b7-4+
InChIKeyVVAPUBCLMUJXSD-QPJJXVBHSA-N
MW182.26 g/mol
LogP2.71
Rot. Bonds6

About ethyl (E)-3-ethenylhept-5-enoate

ethyl (E)-3-ethenylhept-5-enoate (PubChem CID 121217082) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethyl (E)-3-ethenylhept-5-enoate.

Molecular Properties

Compound Nameethyl (E)-3-ethenylhept-5-enoate
PubChem CID121217082
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethyl (E)-3-ethenylhept-5-enoate
SMILESC=CC(C/C=C/C)CC(=O)OCC
InChIInChI=1S/C11H18O2/c1-4-7-8-10(5-2)9-11(12)13-6-3/h4-5,7,10H,2,6,8-9H2,1,3H3/b7-4+
InChIKeyVVAPUBCLMUJXSD-QPJJXVBHSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.71
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

(E,3R)-3-ethenylhept-5-enoic acid
CID 124566834
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
5-ethenyloct-2-ene
CID 91485843
ethyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 11558121
hydroxymethyl 3-(hydroxymethyl)pent-4-enoate
CID 175239677
ethyl tetradeca-4,8,12-trienoate
CID 141176666
ethyl (E)-2-prop-2-enylhept-5-enoate
CID 134916803
ethyl 4-(but-3-en-2-ylamino)-3-hydroxybutanoate
CID 103264908
ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate
CID 145420961
(5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one
CID 59787433
tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate
CID 46934895
ethyl pent-4-enoate;dihydrochloride
CID 175912482

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-ethenylhept-5-enoate?
The IUPAC name of ethyl (E)-3-ethenylhept-5-enoate (CID 121217082) is ethyl (E)-3-ethenylhept-5-enoate.
What is the SMILES notation for ethyl (E)-3-ethenylhept-5-enoate?
The canonical SMILES for ethyl (E)-3-ethenylhept-5-enoate is C=CC(C/C=C/C)CC(=O)OCC.
What is the InChIKey of ethyl (E)-3-ethenylhept-5-enoate?
The InChIKey is VVAPUBCLMUJXSD-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-7-8-10(5-2)9-11(12)13-6-3/h4-5,7,10H,2,6,8-9H2,1,3H3/b7-4+.
What are the key properties of ethyl (E)-3-ethenylhept-5-enoate?
ethyl (E)-3-ethenylhept-5-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-ethenylhept-5-enoate is sourced from PubChem (CID 121217082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).