16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid

C24H40O4 — CID 87576273

IUPAC16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid
SMILESC=CC(=O)C(CCCCCCCCCCCCCC(C)C)(C(=O)O)C(=O)C=C
InChIInChI=1S/C24H40O4/c1-5-21(25)24(23(27)28,22(26)6-2)19-17-15-13-11-9-7-8-10-12-14-16-18-20(3)4/h5-6,20H,1-2,7-19H2,3-4H3,(H,27,28)
InChIKeyDSNJTFJDTMFMLH-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.29
Rot. Bonds19

About 16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid

16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid (PubChem CID 87576273) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid.

Molecular Properties

Compound Name16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid
PubChem CID87576273
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid
SMILESC=CC(=O)C(CCCCCCCCCCCCCC(C)C)(C(=O)O)C(=O)C=C
InChIInChI=1S/C24H40O4/c1-5-21(25)24(23(27)28,22(26)6-2)19-17-15-13-11-9-7-8-10-12-14-16-18-20(3)4/h5-6,20H,1-2,7-19H2,3-4H3,(H,27,28)
InChIKeyDSNJTFJDTMFMLH-UHFFFAOYSA-N
XLogP6.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-methylnonan-1-ol;prop-2-enoic acid
CID 175073761
2,2-diethyl-8-methylnonanoic acid
CID 162011616
8-methyl-2,2-di(propan-2-yloxy)nonanoic acid
CID 151292134
2-propan-2-yl-2-prop-2-enoyloctadecanoic acid
CID 142714216
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(10-methylundecyl)pentanedioic acid
CID 88541395
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
(8-methyl-3-prop-2-enoyloxynonan-3-yl) prop-2-enoate
CID 167442239
2-hydroxy-17-methyloctadecanoic acid
CID 23427391
N-(8-methylnonyl)prop-2-enamide;prop-2-enoic acid
CID 158939992
7,7,14-trimethylpentadecanoic acid
CID 91490028

Frequently Asked Questions

What is the IUPAC name of 16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid?
The IUPAC name of 16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid (CID 87576273) is 16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid.
What is the SMILES notation for 16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid?
The canonical SMILES for 16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid is C=CC(=O)C(CCCCCCCCCCCCCC(C)C)(C(=O)O)C(=O)C=C.
What is the InChIKey of 16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid?
The InChIKey is DSNJTFJDTMFMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-5-21(25)24(23(27)28,22(26)6-2)19-17-15-13-11-9-7-8-10-12-14-16-18-20(3)4/h5-6,20H,1-2,7-19H2,3-4H3,(H,27,28).
What are the key properties of 16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid?
16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid has a molecular weight of 392.58 g/mol, XLogP of 6.29, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid is sourced from PubChem (CID 87576273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).