3-hydroxyhenicosa-12,20-dienoic acid

C21H38O3 — CID 139805434

IUPAC3-hydroxyhenicosa-12,20-dienoic acid
SMILESC=CCCCCCCC=CCCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h2,9-10,20,22H,1,3-8,11-19H2,(H,23,24)
InChIKeyBFCOCZOGZQHJDH-UHFFFAOYSA-N
MW338.53 g/mol
LogP6.03
Rot. Bonds18

About 3-hydroxyhenicosa-12,20-dienoic acid

3-hydroxyhenicosa-12,20-dienoic acid (PubChem CID 139805434) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 3-hydroxyhenicosa-12,20-dienoic acid.

Molecular Properties

Compound Name3-hydroxyhenicosa-12,20-dienoic acid
PubChem CID139805434
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name3-hydroxyhenicosa-12,20-dienoic acid
SMILESC=CCCCCCCC=CCCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h2,9-10,20,22H,1,3-8,11-19H2,(H,23,24)
InChIKeyBFCOCZOGZQHJDH-UHFFFAOYSA-N
XLogP6.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-hydroxydec-9-enoic acid
CID 19010677
dec-9-enoic acid;3-hydroxydec-9-enoic acid
CID 159851284
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
(Z,3R)-3-hydroxytetradec-7-enoic acid
CID 24881363
4-hydroxydodec-11-enoic acid
CID 139805445
(Z)-3-hex-5-enyldodec-5-enoic acid
CID 88654309
3-hydroxyheptadecanedioic acid
CID 23052244
3-hydroxydodecanedioic acid
CID 16663321
(5R)-5-hydroxydec-9-enoic acid
CID 97184595
(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid
CID 54536675
(3R,14R)-3,14-dihydroxypentadecanoic acid
CID 86289835
3,13-dihydroxytetradecanoic acid
CID 146242796

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhenicosa-12,20-dienoic acid?
The IUPAC name of 3-hydroxyhenicosa-12,20-dienoic acid (CID 139805434) is 3-hydroxyhenicosa-12,20-dienoic acid.
What is the SMILES notation for 3-hydroxyhenicosa-12,20-dienoic acid?
The canonical SMILES for 3-hydroxyhenicosa-12,20-dienoic acid is C=CCCCCCCC=CCCCCCCCCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxyhenicosa-12,20-dienoic acid?
The InChIKey is BFCOCZOGZQHJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h2,9-10,20,22H,1,3-8,11-19H2,(H,23,24).
What are the key properties of 3-hydroxyhenicosa-12,20-dienoic acid?
3-hydroxyhenicosa-12,20-dienoic acid has a molecular weight of 338.53 g/mol, XLogP of 6.03, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhenicosa-12,20-dienoic acid is sourced from PubChem (CID 139805434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).