butanoic acid;[(Z)-hex-3-enyl] butanoate

C14H26O4 — CID 87303713

IUPACbutanoic acid;[(Z)-hex-3-enyl] butanoate
SMILESCC/C=C\CCOC(=O)CCC.CCCC(=O)O
InChIInChI=1S/C10H18O2.C4H8O2/c1-3-5-6-7-9-12-10(11)8-4-2;1-2-3-4(5)6/h5-6H,3-4,7-9H2,1-2H3;2-3H2,1H3,(H,5,6)/b6-5-;
InChIKeyFSVCZEGXSQILHH-YSMBQZINSA-N
MW258.36 g/mol
LogP3.56
Rot. Bonds8

About butanoic acid;[(Z)-hex-3-enyl] butanoate

butanoic acid;[(Z)-hex-3-enyl] butanoate (PubChem CID 87303713) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is butanoic acid;[(Z)-hex-3-enyl] butanoate.

Molecular Properties

Compound Namebutanoic acid;[(Z)-hex-3-enyl] butanoate
PubChem CID87303713
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namebutanoic acid;[(Z)-hex-3-enyl] butanoate
SMILESCC/C=C\CCOC(=O)CCC.CCCC(=O)O
InChIInChI=1S/C10H18O2.C4H8O2/c1-3-5-6-7-9-12-10(11)8-4-2;1-2-3-4(5)6/h5-6H,3-4,7-9H2,1-2H3;2-3H2,1H3,(H,5,6)/b6-5-;
InChIKeyFSVCZEGXSQILHH-YSMBQZINSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nona-3,6-dienyl butanoate
CID 175586179
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
5-butanoyloxypent-2-enoic acid
CID 162252615
[(Z)-non-3-enyl] butanoate
CID 175318305
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
bis(hex-3-enyl) propanedioate
CID 54313444
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
3-butanoyloxypropanoic acid;ethane
CID 159299960
hex-3-enyl 8-bromooctanoate
CID 175496519

Frequently Asked Questions

What is the IUPAC name of butanoic acid;[(Z)-hex-3-enyl] butanoate?
The IUPAC name of butanoic acid;[(Z)-hex-3-enyl] butanoate (CID 87303713) is butanoic acid;[(Z)-hex-3-enyl] butanoate.
What is the SMILES notation for butanoic acid;[(Z)-hex-3-enyl] butanoate?
The canonical SMILES for butanoic acid;[(Z)-hex-3-enyl] butanoate is CC/C=C\CCOC(=O)CCC.CCCC(=O)O.
What is the InChIKey of butanoic acid;[(Z)-hex-3-enyl] butanoate?
The InChIKey is FSVCZEGXSQILHH-YSMBQZINSA-N. The full InChI is InChI=1S/C10H18O2.C4H8O2/c1-3-5-6-7-9-12-10(11)8-4-2;1-2-3-4(5)6/h5-6H,3-4,7-9H2,1-2H3;2-3H2,1H3,(H,5,6)/b6-5-;.
What are the key properties of butanoic acid;[(Z)-hex-3-enyl] butanoate?
butanoic acid;[(Z)-hex-3-enyl] butanoate has a molecular weight of 258.36 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;[(Z)-hex-3-enyl] butanoate is sourced from PubChem (CID 87303713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).