3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane

C27H56ClNO2 — CID 22136876

IUPAC3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(N)(CCO)CCO.CCl
InChIInChI=1S/C26H53NO2.CH3Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(27,22-24-28)23-25-29;1-2/h9-10,28-29H,2-8,11-25,27H2,1H3;1H3/b10-9+;
InChIKeyHRTCQUHQGHPEOM-RRABGKBLSA-N
MW462.20 g/mol
LogP7.90
Rot. Bonds23

About 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane

3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane (PubChem CID 22136876) has the molecular formula C27H56ClNO2 and a molecular weight of 462.20 g/mol. Its IUPAC name is 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane.

Molecular Properties

Compound Name3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane
PubChem CID22136876
Molecular FormulaC27H56ClNO2
Molecular Weight462.20 g/mol
Exact Mass461.40
IUPAC Name3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(N)(CCO)CCO.CCl
InChIInChI=1S/C26H53NO2.CH3Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(27,22-24-28)23-25-29;1-2/h9-10,28-29H,2-8,11-25,27H2,1H3;1H3/b10-9+;
InChIKeyHRTCQUHQGHPEOM-RRABGKBLSA-N
XLogP7.90
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.20
LogP ≤ 57.90
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 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane?
The IUPAC name of 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane (CID 22136876) is 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane.
What is the SMILES notation for 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane?
The canonical SMILES for 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane is CCCCCCCC/C=C/CCCCCCCCCCCC(N)(CCO)CCO.CCl.
What is the InChIKey of 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane?
The InChIKey is HRTCQUHQGHPEOM-RRABGKBLSA-N. The full InChI is InChI=1S/C26H53NO2.CH3Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(27,22-24-28)23-25-29;1-2/h9-10,28-29H,2-8,11-25,27H2,1H3;1H3/b10-9+;.
What are the key properties of 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane?
3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane has a molecular weight of 462.20 g/mol, XLogP of 7.90, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane is sourced from PubChem (CID 22136876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).