3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol

C27H55NO2 — CID 88667452

IUPAC3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(N)(CCO)CCO
InChIInChI=1S/C27H55NO2/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,2-8,11-26,28H2,1H3/b10-9-
InChIKeyDPZYPEUQQPKQFV-KTKRTIGZSA-N
MW425.74 g/mol
LogP7.44
Rot. Bonds24

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

3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol (PubChem CID 88667452) has the molecular formula C27H55NO2 and a molecular weight of 425.74 g/mol. Its IUPAC name is 3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol
PubChem CID88667452
Molecular FormulaC27H55NO2
Molecular Weight425.74 g/mol
Exact Mass425.42
IUPAC Name3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(N)(CCO)CCO
InChIInChI=1S/C27H55NO2/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,2-8,11-26,28H2,1H3/b10-9-
InChIKeyDPZYPEUQQPKQFV-KTKRTIGZSA-N
XLogP7.44
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.74
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(Z)-9-octylhexacos-17-en-9-amine
CID 88623837
(Z)-17-hexadecyltetratriacont-25-en-17-amine
CID 87119990
3-amino-3-hexadecylpentane-1,5-diol;hydrochloride
CID 173408839
3-amino-3-octadecylpentane-1,5-diol;hydrochloride
CID 173050553
11-decylhenicosan-11-amine
CID 19847882
(Z)-2-aminoicos-11-en-2-ol
CID 87700839
(7R)-18-amino-18-butyldocos-9-en-7-ol
CID 90750156
heptadec-3-en-1-ol
CID 86130004
(E)-nonadec-4-en-1-ol
CID 87881885
octadec-9-en-1-ol
CID 8927
henicos-10-en-1-ol
CID 86069169
(Z)-octadec-7-en-1-ol
CID 13338918

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol?
The IUPAC name of 3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol (CID 88667452) is 3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol.
What is the SMILES notation for 3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol?
The canonical SMILES for 3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol is CCCCCCCC/C=C\CCCCCCCCCCCCC(N)(CCO)CCO.
What is the InChIKey of 3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol?
The InChIKey is DPZYPEUQQPKQFV-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H55NO2/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,2-8,11-26,28H2,1H3/b10-9-.
What are the key properties of 3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol?
3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol has a molecular weight of 425.74 g/mol, XLogP of 7.44, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol is sourced from PubChem (CID 88667452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).