hexanedioic acid;penta-1,3-diene

C11H18O4 — CID 174652823

IUPAChexanedioic acid;penta-1,3-diene
SMILESC=CC=CC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C5H8/c7-5(8)3-1-2-4-6(9)10;1-3-5-4-2/h1-4H2,(H,7,8)(H,9,10);3-5H,1H2,2H3
InChIKeyAZURMOKRSJUOAN-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.46
Rot. Bonds6

About hexanedioic acid;penta-1,3-diene

hexanedioic acid;penta-1,3-diene (PubChem CID 174652823) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is hexanedioic acid;penta-1,3-diene.

Molecular Properties

Compound Namehexanedioic acid;penta-1,3-diene
PubChem CID174652823
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namehexanedioic acid;penta-1,3-diene
SMILESC=CC=CC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C5H8/c7-5(8)3-1-2-4-6(9)10;1-3-5-4-2/h1-4H2,(H,7,8)(H,9,10);3-5H,1H2,2H3
InChIKeyAZURMOKRSJUOAN-UHFFFAOYSA-N
XLogP2.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;decanedioic acid
CID 87614862
docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid
CID 174871990
(Z)-but-2-enedioic acid;ethene;hexanedioic acid;prop-1-ene
CID 173439655
trideca-9,11-dienoic acid
CID 56613919
(12Z,14Z)-hexadeca-12,14-dienoic acid
CID 118342328
(5E,7E)-nona-5,7-dienoic acid
CID 5312593
(13E,15E)-octadeca-13,15,17-trienoic acid
CID 87408456
ethene;hexanedioic acid
CID 173462672
decanedioic acid;prop-2-enoic acid
CID 87433899
(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
CID 158184372
but-2-ene;octadecanoic acid
CID 174621561
methanol;tridecanedioic acid
CID 175511493

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;penta-1,3-diene?
The IUPAC name of hexanedioic acid;penta-1,3-diene (CID 174652823) is hexanedioic acid;penta-1,3-diene.
What is the SMILES notation for hexanedioic acid;penta-1,3-diene?
The canonical SMILES for hexanedioic acid;penta-1,3-diene is C=CC=CC.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;penta-1,3-diene?
The InChIKey is AZURMOKRSJUOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C5H8/c7-5(8)3-1-2-4-6(9)10;1-3-5-4-2/h1-4H2,(H,7,8)(H,9,10);3-5H,1H2,2H3.
What are the key properties of hexanedioic acid;penta-1,3-diene?
hexanedioic acid;penta-1,3-diene has a molecular weight of 214.26 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;penta-1,3-diene is sourced from PubChem (CID 174652823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).