azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol

C27H56ClNO2 — CID 88667449

IUPACazane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(Cl)(CCO)CCO.N
InChIInChI=1S/C27H53ClO2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(28,23-25-29)24-26-30;/h9-10,29-30H,2-8,11-26H2,1H3;1H3/b10-9-;
InChIKeyFVOQGVBMAJGVCV-KVVVOXFISA-N
MW462.20 g/mol
LogP8.88
Rot. Bonds24

About azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol

azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol (PubChem CID 88667449) has the molecular formula C27H56ClNO2 and a molecular weight of 462.20 g/mol. Its IUPAC name is azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol.

Molecular Properties

Compound Nameazane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol
PubChem CID88667449
Molecular FormulaC27H56ClNO2
Molecular Weight462.20 g/mol
Exact Mass461.40
IUPAC Nameazane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(Cl)(CCO)CCO.N
InChIInChI=1S/C27H53ClO2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(28,23-25-29)24-26-30;/h9-10,29-30H,2-8,11-26H2,1H3;1H3/b10-9-;
InChIKeyFVOQGVBMAJGVCV-KVVVOXFISA-N
XLogP8.88
TPSA75.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.20
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol?
The IUPAC name of azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol (CID 88667449) is azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol.
What is the SMILES notation for azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol?
The canonical SMILES for azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol is CCCCCCCC/C=C\CCCCCCCCCCCCC(Cl)(CCO)CCO.N.
What is the InChIKey of azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol?
The InChIKey is FVOQGVBMAJGVCV-KVVVOXFISA-N. The full InChI is InChI=1S/C27H53ClO2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(28,23-25-29)24-26-30;/h9-10,29-30H,2-8,11-26H2,1H3;1H3/b10-9-;.
What are the key properties of azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol?
azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol has a molecular weight of 462.20 g/mol, XLogP of 8.88, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol is sourced from PubChem (CID 88667449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).