(E)-4-ethylhex-2-enoic acid;methane

C9H18O2 — CID 159220679

IUPAC(E)-4-ethylhex-2-enoic acid;methane
SMILESC.CCC(/C=C/C(=O)O)CC
InChIInChI=1S/C8H14O2.CH4/c1-3-7(4-2)5-6-8(9)10;/h5-7H,3-4H2,1-2H3,(H,9,10);1H4/b6-5+;
InChIKeyKRQIFLWECKGVNV-IPZCTEOASA-N
MW158.24 g/mol
LogP2.70
Rot. Bonds4

About (E)-4-ethylhex-2-enoic acid;methane

(E)-4-ethylhex-2-enoic acid;methane (PubChem CID 159220679) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (E)-4-ethylhex-2-enoic acid;methane.

Molecular Properties

Compound Name(E)-4-ethylhex-2-enoic acid;methane
PubChem CID159220679
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(E)-4-ethylhex-2-enoic acid;methane
SMILESC.CCC(/C=C/C(=O)O)CC
InChIInChI=1S/C8H14O2.CH4/c1-3-7(4-2)5-6-8(9)10;/h5-7H,3-4H2,1-2H3,(H,9,10);1H4/b6-5+;
InChIKeyKRQIFLWECKGVNV-IPZCTEOASA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-ethylhepta-2,5-dienedioic acid
CID 54361689
(E)-5-ethylhept-3-en-2-one
CID 5463478
4-(dimethylamino)hex-2-enoic acid
CID 173288981
(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid
CID 165355300
(4Z)-6-ethyl-3-methylideneocta-1,4-dien-2-ol
CID 88860263
5-ethylhepta-2,6-dienoic acid
CID 91381848
(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
CID 59008552
(E)-4-aminohept-2-enoic acid
CID 116940801
(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid
CID 12681398
5-ethoxy-4-methyl-5-oxopent-2-enoic acid
CID 54460089
(Z)-but-2-enedioic acid;silver
CID 11002022
(E)-but-2-enedioic acid;ethanamine
CID 173189224

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethylhex-2-enoic acid;methane?
The IUPAC name of (E)-4-ethylhex-2-enoic acid;methane (CID 159220679) is (E)-4-ethylhex-2-enoic acid;methane.
What is the SMILES notation for (E)-4-ethylhex-2-enoic acid;methane?
The canonical SMILES for (E)-4-ethylhex-2-enoic acid;methane is C.CCC(/C=C/C(=O)O)CC.
What is the InChIKey of (E)-4-ethylhex-2-enoic acid;methane?
The InChIKey is KRQIFLWECKGVNV-IPZCTEOASA-N. The full InChI is InChI=1S/C8H14O2.CH4/c1-3-7(4-2)5-6-8(9)10;/h5-7H,3-4H2,1-2H3,(H,9,10);1H4/b6-5+;.
What are the key properties of (E)-4-ethylhex-2-enoic acid;methane?
(E)-4-ethylhex-2-enoic acid;methane has a molecular weight of 158.24 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethylhex-2-enoic acid;methane is sourced from PubChem (CID 159220679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).