hexadecan-1-ol;2-methylidenebutanedioic acid

C21H40O5 — CID 174634850

IUPAChexadecan-1-ol;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.CCCCCCCCCCCCCCCCO
InChIInChI=1S/C16H34O.C5H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3(5(8)9)2-4(6)7/h17H,2-16H2,1H3;1-2H2,(H,6,7)(H,8,9)
InChIKeyUPOHUQOQRBAMJF-UHFFFAOYSA-N
MW372.55 g/mol
LogP5.56
Rot. Bonds17

About hexadecan-1-ol;2-methylidenebutanedioic acid

hexadecan-1-ol;2-methylidenebutanedioic acid (PubChem CID 174634850) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is hexadecan-1-ol;2-methylidenebutanedioic acid.

Molecular Properties

Compound Namehexadecan-1-ol;2-methylidenebutanedioic acid
PubChem CID174634850
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Namehexadecan-1-ol;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.CCCCCCCCCCCCCCCCO
InChIInChI=1S/C16H34O.C5H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3(5(8)9)2-4(6)7/h17H,2-16H2,1H3;1-2H2,(H,6,7)(H,8,9)
InChIKeyUPOHUQOQRBAMJF-UHFFFAOYSA-N
XLogP5.56
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.56
H-Bond Donors ≤ 53
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

sodium;butane-1,4-diol;dodecyl hydrogen sulfate;hydride;bis(2-methylidenebutanedioic acid)
CID 175543397
2-methylprop-2-enoic acid;octan-1-ol
CID 174681035
decan-1-ol;2-methylprop-2-enoic acid
CID 174640538
octadecan-1-ol;propanoic acid
CID 158858583
2-methylidenebutanedioic acid;pentane-1,1-diol
CID 175282751
2-methylidenebutanedioic acid;7-(2-methylprop-2-enylidene)tridecane
CID 175295978
butanedioic acid;octadecan-1-ol
CID 174509049
butan-1-ol;propanedioic acid
CID 174602760
methane;2-methylidenebutanedioic acid
CID 158038738
2-methylidenebutanedioic acid;zirconium
CID 158245785
octakis(octan-1-ol);zinc
CID 175851316
2-bromoacetic acid;undecan-1-ol
CID 175205169

Frequently Asked Questions

What is the IUPAC name of hexadecan-1-ol;2-methylidenebutanedioic acid?
The IUPAC name of hexadecan-1-ol;2-methylidenebutanedioic acid (CID 174634850) is hexadecan-1-ol;2-methylidenebutanedioic acid.
What is the SMILES notation for hexadecan-1-ol;2-methylidenebutanedioic acid?
The canonical SMILES for hexadecan-1-ol;2-methylidenebutanedioic acid is C=C(CC(=O)O)C(=O)O.CCCCCCCCCCCCCCCCO.
What is the InChIKey of hexadecan-1-ol;2-methylidenebutanedioic acid?
The InChIKey is UPOHUQOQRBAMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O.C5H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3(5(8)9)2-4(6)7/h17H,2-16H2,1H3;1-2H2,(H,6,7)(H,8,9).
What are the key properties of hexadecan-1-ol;2-methylidenebutanedioic acid?
hexadecan-1-ol;2-methylidenebutanedioic acid has a molecular weight of 372.55 g/mol, XLogP of 5.56, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-1-ol;2-methylidenebutanedioic acid is sourced from PubChem (CID 174634850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).