2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane

C22H38O4 — CID 175295978

IUPAC2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane
SMILESC=C(C)C=C(CCCCCC)CCCCCC.C=C(CC(=O)O)C(=O)O
InChIInChI=1S/C17H32.C5H6O4/c1-5-7-9-11-13-17(15-16(3)4)14-12-10-8-6-2;1-3(5(8)9)2-4(6)7/h15H,3,5-14H2,1-2,4H3;1-2H2,(H,6,7)(H,8,9)
InChIKeyGPTQVWWOTMAQQI-UHFFFAOYSA-N
MW366.54 g/mol
LogP6.53
Rot. Bonds14

About 2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane

2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane (PubChem CID 175295978) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane.

Molecular Properties

Compound Name2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane
PubChem CID175295978
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane
SMILESC=C(C)C=C(CCCCCC)CCCCCC.C=C(CC(=O)O)C(=O)O
InChIInChI=1S/C17H32.C5H6O4/c1-5-7-9-11-13-17(15-16(3)4)14-12-10-8-6-2;1-3(5(8)9)2-4(6)7/h15H,3,5-14H2,1-2,4H3;1-2H2,(H,6,7)(H,8,9)
InChIKeyGPTQVWWOTMAQQI-UHFFFAOYSA-N
XLogP6.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.53
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

hexadecan-1-ol;2-methylidenebutanedioic acid
CID 174634850
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
(E)-3-heptylundec-2-enoic acid
CID 176810825
2-methylbuta-1,3-diene;octanoic acid
CID 87329143
bis(2-methylprop-2-enoic acid);octadecanoic acid
CID 158142105
3,4-dimethyltetradec-3-enoic acid
CID 141356263
3-methylidenetetradecanoic acid
CID 89137857
hexanoic acid;2-methylprop-2-enoic acid;zinc
CID 174858800
3-pentyloct-2-enoic acid
CID 89457435
dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
(E)-3-propylnon-2-enoic acid
CID 176810822
(E)-3-ethylundec-2-enoic acid
CID 19989078

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane?
The IUPAC name of 2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane (CID 175295978) is 2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane.
What is the SMILES notation for 2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane?
The canonical SMILES for 2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane is C=C(C)C=C(CCCCCC)CCCCCC.C=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane?
The InChIKey is GPTQVWWOTMAQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32.C5H6O4/c1-5-7-9-11-13-17(15-16(3)4)14-12-10-8-6-2;1-3(5(8)9)2-4(6)7/h15H,3,5-14H2,1-2,4H3;1-2H2,(H,6,7)(H,8,9).
What are the key properties of 2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane?
2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane has a molecular weight of 366.54 g/mol, XLogP of 6.53, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane is sourced from PubChem (CID 175295978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).