5-methylidene-2-tridecylhex-2-enedioic acid

C20H34O4 — CID 88738704

IUPAC5-methylidene-2-tridecylhex-2-enedioic acid
SMILESC=C(CC=C(CCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C20H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(20(23)24)16-15-17(2)19(21)22/h16H,2-15H2,1H3,(H,21,22)(H,23,24)
InChIKeyIRMSWBZZRQPREX-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.73
Rot. Bonds16

About 5-methylidene-2-tridecylhex-2-enedioic acid

5-methylidene-2-tridecylhex-2-enedioic acid (PubChem CID 88738704) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 5-methylidene-2-tridecylhex-2-enedioic acid.

Molecular Properties

Compound Name5-methylidene-2-tridecylhex-2-enedioic acid
PubChem CID88738704
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name5-methylidene-2-tridecylhex-2-enedioic acid
SMILESC=C(CC=C(CCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C20H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(20(23)24)16-15-17(2)19(21)22/h16H,2-15H2,1H3,(H,21,22)(H,23,24)
InChIKeyIRMSWBZZRQPREX-UHFFFAOYSA-N
XLogP5.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octylpent-2-enedioic acid
CID 78151404
3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid
CID 87756267
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid
CID 88750906
(2Z)-2-ethylideneicosanoic acid
CID 130276561
2-methylideneheptacos-4-enoic acid
CID 54443390
2-methylideneheptadec-4-enoic acid
CID 87108825
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
(Z)-2-decylbut-2-enedioic acid
CID 18386424

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-2-tridecylhex-2-enedioic acid?
The IUPAC name of 5-methylidene-2-tridecylhex-2-enedioic acid (CID 88738704) is 5-methylidene-2-tridecylhex-2-enedioic acid.
What is the SMILES notation for 5-methylidene-2-tridecylhex-2-enedioic acid?
The canonical SMILES for 5-methylidene-2-tridecylhex-2-enedioic acid is C=C(CC=C(CCCCCCCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 5-methylidene-2-tridecylhex-2-enedioic acid?
The InChIKey is IRMSWBZZRQPREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(20(23)24)16-15-17(2)19(21)22/h16H,2-15H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-methylidene-2-tridecylhex-2-enedioic acid?
5-methylidene-2-tridecylhex-2-enedioic acid has a molecular weight of 338.49 g/mol, XLogP of 5.73, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-2-tridecylhex-2-enedioic acid is sourced from PubChem (CID 88738704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).