(Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid

C19H32O3 — CID 135593155

IUPAC(Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid
SMILESC#C[C@@H](O)[C@@H](CCCCCC/C=C\CCCCCC)C(=O)O
InChIInChI=1S/C19H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(19(21)22)18(20)4-2/h2,9-10,17-18,20H,3,5-8,11-16H2,1H3,(H,21,22)/b10-9-/t17-,18-/m1/s1
InChIKeyIJCKPMJBMKKRIP-ZWHYWQQASA-N
MW308.46 g/mol
LogP4.55
Rot. Bonds14

About (Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid

(Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid (PubChem CID 135593155) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid.

Molecular Properties

Compound Name(Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid
PubChem CID135593155
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid
SMILESC#C[C@@H](O)[C@@H](CCCCCC/C=C\CCCCCC)C(=O)O
InChIInChI=1S/C19H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(19(21)22)18(20)4-2/h2,9-10,17-18,20H,3,5-8,11-16H2,1H3,(H,21,22)/b10-9-/t17-,18-/m1/s1
InChIKeyIJCKPMJBMKKRIP-ZWHYWQQASA-N
XLogP4.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.55
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889

Frequently Asked Questions

What is the IUPAC name of (Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid?
The IUPAC name of (Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid (CID 135593155) is (Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid.
What is the SMILES notation for (Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid?
The canonical SMILES for (Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid is C#C[C@@H](O)[C@@H](CCCCCC/C=C\CCCCCC)C(=O)O.
What is the InChIKey of (Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid?
The InChIKey is IJCKPMJBMKKRIP-ZWHYWQQASA-N. The full InChI is InChI=1S/C19H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(19(21)22)18(20)4-2/h2,9-10,17-18,20H,3,5-8,11-16H2,1H3,(H,21,22)/b10-9-/t17-,18-/m1/s1.
What are the key properties of (Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid?
(Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid has a molecular weight of 308.46 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid is sourced from PubChem (CID 135593155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).