2-propan-2-yl-2-prop-2-enoyloctadecanoic acid

C24H44O3 — CID 142714216

IUPAC2-propan-2-yl-2-prop-2-enoyloctadecanoic acid
SMILESC=CC(=O)C(CCCCCCCCCCCCCCCC)(C(=O)O)C(C)C
InChIInChI=1S/C24H44O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(21(3)4,23(26)27)22(25)6-2/h6,21H,2,5,7-20H2,1,3-4H3,(H,26,27)
InChIKeyOYYNSYYKANPOOR-UHFFFAOYSA-N
MW380.61 g/mol
LogP7.34
Rot. Bonds19

About 2-propan-2-yl-2-prop-2-enoyloctadecanoic acid

2-propan-2-yl-2-prop-2-enoyloctadecanoic acid (PubChem CID 142714216) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is 2-propan-2-yl-2-prop-2-enoyloctadecanoic acid.

Molecular Properties

Compound Name2-propan-2-yl-2-prop-2-enoyloctadecanoic acid
PubChem CID142714216
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Name2-propan-2-yl-2-prop-2-enoyloctadecanoic acid
SMILESC=CC(=O)C(CCCCCCCCCCCCCCCC)(C(=O)O)C(C)C
InChIInChI=1S/C24H44O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(21(3)4,23(26)27)22(25)6-2/h6,21H,2,5,7-20H2,1,3-4H3,(H,26,27)
InChIKeyOYYNSYYKANPOOR-UHFFFAOYSA-N
XLogP7.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride
CID 174968789
magnesium;hydride;2-nonyl-2-propan-2-ylpropanedioic acid
CID 174967661
4-amino-4-methylpentadec-1-en-3-one
CID 168863815
4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one
CID 140975482
lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate
CID 139411544
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid
CID 174919963
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid
CID 87576273

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-prop-2-enoyloctadecanoic acid?
The IUPAC name of 2-propan-2-yl-2-prop-2-enoyloctadecanoic acid (CID 142714216) is 2-propan-2-yl-2-prop-2-enoyloctadecanoic acid.
What is the SMILES notation for 2-propan-2-yl-2-prop-2-enoyloctadecanoic acid?
The canonical SMILES for 2-propan-2-yl-2-prop-2-enoyloctadecanoic acid is C=CC(=O)C(CCCCCCCCCCCCCCCC)(C(=O)O)C(C)C.
What is the InChIKey of 2-propan-2-yl-2-prop-2-enoyloctadecanoic acid?
The InChIKey is OYYNSYYKANPOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(21(3)4,23(26)27)22(25)6-2/h6,21H,2,5,7-20H2,1,3-4H3,(H,26,27).
What are the key properties of 2-propan-2-yl-2-prop-2-enoyloctadecanoic acid?
2-propan-2-yl-2-prop-2-enoyloctadecanoic acid has a molecular weight of 380.61 g/mol, XLogP of 7.34, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-prop-2-enoyloctadecanoic acid is sourced from PubChem (CID 142714216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).