2-hexylhex-3-enedioic acid

C12H20O4 — CID 142465672

IUPAC2-hexylhex-3-enedioic acid
SMILESCCCCCCC(C=CCC(=O)O)C(=O)O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-7-10(12(15)16)8-6-9-11(13)14/h6,8,10H,2-5,7,9H2,1H3,(H,13,14)(H,15,16)
InChIKeyPNLFAJKGVMFTON-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.69
Rot. Bonds9

About 2-hexylhex-3-enedioic acid

2-hexylhex-3-enedioic acid (PubChem CID 142465672) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-hexylhex-3-enedioic acid.

Molecular Properties

Compound Name2-hexylhex-3-enedioic acid
PubChem CID142465672
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-hexylhex-3-enedioic acid
SMILESCCCCCCC(C=CCC(=O)O)C(=O)O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-7-10(12(15)16)8-6-9-11(13)14/h6,8,10H,2-5,7,9H2,1H3,(H,13,14)(H,15,16)
InChIKeyPNLFAJKGVMFTON-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
2-[(1Z,4Z)-hepta-1,4-dienyl]decanoic acid
CID 134223187
(E)-2-butylhex-3-enoic acid
CID 20517887
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638
2-octadec-1-enylpentanedioic acid
CID 74003712
5-methylnon-3-enoic acid
CID 73071370
(Z)-2-butylhept-3-enoic acid
CID 166071483
6-hydroxy-5-methylundec-3-enoic acid
CID 139632743
2-tetracos-1-enylbutanedioic acid
CID 123737122
(E,6R)-6-hydroxydodec-3-enoic acid
CID 87722437
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755

Frequently Asked Questions

What is the IUPAC name of 2-hexylhex-3-enedioic acid?
The IUPAC name of 2-hexylhex-3-enedioic acid (CID 142465672) is 2-hexylhex-3-enedioic acid.
What is the SMILES notation for 2-hexylhex-3-enedioic acid?
The canonical SMILES for 2-hexylhex-3-enedioic acid is CCCCCCC(C=CCC(=O)O)C(=O)O.
What is the InChIKey of 2-hexylhex-3-enedioic acid?
The InChIKey is PNLFAJKGVMFTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-5-7-10(12(15)16)8-6-9-11(13)14/h6,8,10H,2-5,7,9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-hexylhex-3-enedioic acid?
2-hexylhex-3-enedioic acid has a molecular weight of 228.29 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylhex-3-enedioic acid is sourced from PubChem (CID 142465672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).