5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol

C39H81NO3 — CID 87133605

IUPAC5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol
SMILESCCCCCCCCCCCCCCCCOC(CO)C(CC(C)(C)N)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H81NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42-37(35-39(3,4)40)38(36-41)43-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38,41H,5-36,40H2,1-4H3
InChIKeyWNMBZKHNJBQWFF-UHFFFAOYSA-N
MW612.08 g/mol
LogP11.84
Rot. Bonds36

About 5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol

5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol (PubChem CID 87133605) has the molecular formula C39H81NO3 and a molecular weight of 612.08 g/mol. Its IUPAC name is 5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol.

Molecular Properties

Compound Name5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol
PubChem CID87133605
Molecular FormulaC39H81NO3
Molecular Weight612.08 g/mol
Exact Mass611.62
IUPAC Name5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol
SMILESCCCCCCCCCCCCCCCCOC(CO)C(CC(C)(C)N)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H81NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42-37(35-39(3,4)40)38(36-41)43-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38,41H,5-36,40H2,1-4H3
InChIKeyWNMBZKHNJBQWFF-UHFFFAOYSA-N
XLogP11.84
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.08
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
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CID 114358118
3-amino-4-methyl-2-pentoxypentan-1-ol
CID 114358183
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574
2-amino-2-tridecoxyethanol
CID 121414991
2-hexadecoxypropane-1,3-diol
CID 12924931
1-hexadecoxypropane-1,2,3-triol
CID 22599446
3-dodecoxypentadecane-1,2-diol
CID 87070951
methane;2-octadecoxypropan-1-ol
CID 178185801
2,2-dimethyl-3-octoxybutan-1-ol
CID 18961352
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
2-tetradecoxydecan-1-ol
CID 155667265

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol?
The IUPAC name of 5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol (CID 87133605) is 5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol.
What is the SMILES notation for 5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol?
The canonical SMILES for 5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol is CCCCCCCCCCCCCCCCOC(CO)C(CC(C)(C)N)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol?
The InChIKey is WNMBZKHNJBQWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H81NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42-37(35-39(3,4)40)38(36-41)43-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38,41H,5-36,40H2,1-4H3.
What are the key properties of 5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol?
5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol has a molecular weight of 612.08 g/mol, XLogP of 11.84, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol is sourced from PubChem (CID 87133605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).