(E)-2-butylhex-3-enoic acid

C10H18O2 — CID 20517887

IUPAC(E)-2-butylhex-3-enoic acid
SMILESCC/C=C/C(CCCC)C(=O)O
InChIInChI=1S/C10H18O2/c1-3-5-7-9(10(11)12)8-6-4-2/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+
InChIKeyVAYGIXQATAHNDK-FNORWQNLSA-N
MW170.25 g/mol
LogP2.84
Rot. Bonds6

About (E)-2-butylhex-3-enoic acid

(E)-2-butylhex-3-enoic acid (PubChem CID 20517887) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E)-2-butylhex-3-enoic acid.

Molecular Properties

Compound Name(E)-2-butylhex-3-enoic acid
PubChem CID20517887
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E)-2-butylhex-3-enoic acid
SMILESCC/C=C/C(CCCC)C(=O)O
InChIInChI=1S/C10H18O2/c1-3-5-7-9(10(11)12)8-6-4-2/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+
InChIKeyVAYGIXQATAHNDK-FNORWQNLSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-propylhex-3-enoic acid
CID 156873563
(Z)-2-butylhept-3-enoic acid
CID 166071483
2-[(E)-but-1-enyl]hexanedioic acid
CID 18980848
2-[(1Z,4Z)-hepta-1,4-dienyl]decanoic acid
CID 134223187
2-[(Z)-but-1-enyl]oct-5-enoic acid
CID 174237174
2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
2-hexylhex-3-enedioic acid
CID 142465672
(Z)-2-propylhept-3-enoic acid
CID 156873646
(E)-2-butyloct-3-enoic acid;methyl hexanoate
CID 175934998
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638
2-octadec-1-enylpentanedioic acid
CID 74003712
(E,5S)-5-methylnon-3-ene
CID 101420891

Frequently Asked Questions

What is the IUPAC name of (E)-2-butylhex-3-enoic acid?
The IUPAC name of (E)-2-butylhex-3-enoic acid (CID 20517887) is (E)-2-butylhex-3-enoic acid.
What is the SMILES notation for (E)-2-butylhex-3-enoic acid?
The canonical SMILES for (E)-2-butylhex-3-enoic acid is CC/C=C/C(CCCC)C(=O)O.
What is the InChIKey of (E)-2-butylhex-3-enoic acid?
The InChIKey is VAYGIXQATAHNDK-FNORWQNLSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-7-9(10(11)12)8-6-4-2/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+.
What are the key properties of (E)-2-butylhex-3-enoic acid?
(E)-2-butylhex-3-enoic acid has a molecular weight of 170.25 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butylhex-3-enoic acid is sourced from PubChem (CID 20517887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).