3-(16-methylheptadecoxycarbonyl)but-3-enoic acid

C23H42O4 — CID 90733703

IUPAC3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C23H42O4/c1-20(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-27-23(26)21(3)19-22(24)25/h20H,3-19H2,1-2H3,(H,24,25)
InChIKeyHUUFRCKAXNTQJC-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.68
Rot. Bonds19

About 3-(16-methylheptadecoxycarbonyl)but-3-enoic acid

3-(16-methylheptadecoxycarbonyl)but-3-enoic acid (PubChem CID 90733703) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 3-(16-methylheptadecoxycarbonyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
PubChem CID90733703
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C23H42O4/c1-20(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-27-23(26)21(3)19-22(24)25/h20H,3-19H2,1-2H3,(H,24,25)
InChIKeyHUUFRCKAXNTQJC-UHFFFAOYSA-N
XLogP6.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(7-methyloctyl) 2-methylidenebutanedioate
CID 89414973
8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 165388741
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
bis(14-methylpentadecyl) oxalate
CID 88541014
3-(8-methylnonoxy)-3-oxopropanoic acid
CID 87459522
3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid
CID 139747803
4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid
CID 175436022
6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
8-methylnonyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 165388739
bis(6-methylheptyl) propanedioate
CID 141192474
magnesium;3-(6-but-2-enoyloxyhexoxycarbonyl)but-3-enoic acid;hydride
CID 174879892

Frequently Asked Questions

What is the IUPAC name of 3-(16-methylheptadecoxycarbonyl)but-3-enoic acid?
The IUPAC name of 3-(16-methylheptadecoxycarbonyl)but-3-enoic acid (CID 90733703) is 3-(16-methylheptadecoxycarbonyl)but-3-enoic acid.
What is the SMILES notation for 3-(16-methylheptadecoxycarbonyl)but-3-enoic acid?
The canonical SMILES for 3-(16-methylheptadecoxycarbonyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 3-(16-methylheptadecoxycarbonyl)but-3-enoic acid?
The InChIKey is HUUFRCKAXNTQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-20(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-27-23(26)21(3)19-22(24)25/h20H,3-19H2,1-2H3,(H,24,25).
What are the key properties of 3-(16-methylheptadecoxycarbonyl)but-3-enoic acid?
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid has a molecular weight of 382.59 g/mol, XLogP of 6.68, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-methylheptadecoxycarbonyl)but-3-enoic acid is sourced from PubChem (CID 90733703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).