4-hydroxyheptacos-2-enoic acid

C27H52O3 — CID 88698148

IUPAC4-hydroxyheptacos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C=CC(=O)O
InChIInChI=1S/C27H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)24-25-27(29)30/h24-26,28H,2-23H2,1H3,(H,29,30)
InChIKeyXSKOWSVXNGREOW-UHFFFAOYSA-N
MW424.71 g/mol
LogP8.59
Rot. Bonds24

About 4-hydroxyheptacos-2-enoic acid

4-hydroxyheptacos-2-enoic acid (PubChem CID 88698148) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is 4-hydroxyheptacos-2-enoic acid.

Molecular Properties

Compound Name4-hydroxyheptacos-2-enoic acid
PubChem CID88698148
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Name4-hydroxyheptacos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C=CC(=O)O
InChIInChI=1S/C27H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)24-25-27(29)30/h24-26,28H,2-23H2,1H3,(H,29,30)
InChIKeyXSKOWSVXNGREOW-UHFFFAOYSA-N
XLogP8.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.59
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'}

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Related Compounds

4-Hydroxy-2-decenal
CID 6439956
10-Hydroxy-2-decenoic acid
CID 5312738
10-hydroxy-2Z-decenoic acid
CID 5312740
4-Hydroxy-2-undecenal
CID 93127
(11E)-13-Hydroxy-10-oxo-11-octadecenoic acid
CID 5283009
(2E)-4-hydroxynon-2-enoic acid
CID 10442150
(2E,4E,6R)-6-hydroxydeca-2,4-dienoic acid
CID 122180164
(5r,6s,16r,3e)-5,6-Dihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 15737231
17-Hydroxylinolenic acid
CID 10708957
Corticatic Acid D
CID 21776568
(2R)-2-[(2R)-2-hydroxypentadecyl]-2,3-dihydropyran-6-one
CID 122178733
(2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one
CID 122178735

Frequently Asked Questions

What is the IUPAC name of 4-hydroxyheptacos-2-enoic acid?
The IUPAC name of 4-hydroxyheptacos-2-enoic acid (CID 88698148) is 4-hydroxyheptacos-2-enoic acid.
What is the SMILES notation for 4-hydroxyheptacos-2-enoic acid?
The canonical SMILES for 4-hydroxyheptacos-2-enoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(O)C=CC(=O)O.
What is the InChIKey of 4-hydroxyheptacos-2-enoic acid?
The InChIKey is XSKOWSVXNGREOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)24-25-27(29)30/h24-26,28H,2-23H2,1H3,(H,29,30).
What are the key properties of 4-hydroxyheptacos-2-enoic acid?
4-hydroxyheptacos-2-enoic acid has a molecular weight of 424.71 g/mol, XLogP of 8.59, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyheptacos-2-enoic acid is sourced from PubChem (CID 88698148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).