ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol

C36H81NO3 — CID 155737167

IUPACethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol
SMILESCC.CC.CC.CCCCCCC=CCCCCCCCC.CCCCCCCCCCCC(O)CN=O.CO
InChIInChI=1S/C16H32.C13H27NO2.3C2H6.CH4O/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-13(15)12-14-16;4*1-2/h13,15H,3-12,14,16H2,1-2H3;13,15H,2-12H2,1H3;3*1-2H3;2H,1H3
InChIKeyYEJSVYDKQSAHSH-UHFFFAOYSA-N
MW576.05 g/mol
LogP12.99
Rot. Bonds24

About ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol

ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol (PubChem CID 155737167) has the molecular formula C36H81NO3 and a molecular weight of 576.05 g/mol. Its IUPAC name is ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol.

Molecular Properties

Compound Nameethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol
PubChem CID155737167
Molecular FormulaC36H81NO3
Molecular Weight576.05 g/mol
Exact Mass575.62
IUPAC Nameethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol
SMILESCC.CC.CC.CCCCCCC=CCCCCCCCC.CCCCCCCCCCCC(O)CN=O.CO
InChIInChI=1S/C16H32.C13H27NO2.3C2H6.CH4O/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-13(15)12-14-16;4*1-2/h13,15H,3-12,14,16H2,1-2H3;13,15H,2-12H2,1H3;3*1-2H3;2H,1H3
InChIKeyYEJSVYDKQSAHSH-UHFFFAOYSA-N
XLogP12.99
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.05
LogP ≤ 512.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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CID 163011476
(Z)-tetracos-6-en-10-ol
CID 168947717
octadec-9-ene-1,2-diol
CID 139720566
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
(E)-hentetracont-36-en-5-ol
CID 87492179
henicosa-6,15-dien-10-ol
CID 141379717
(Z)-4-hydroxyoctadec-9-enal
CID 173341795
3-hydroxyhexadec-9-enal
CID 175100822
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272

Frequently Asked Questions

What is the IUPAC name of ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol?
The IUPAC name of ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol (CID 155737167) is ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol.
What is the SMILES notation for ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol?
The canonical SMILES for ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol is CC.CC.CC.CCCCCCC=CCCCCCCCC.CCCCCCCCCCCC(O)CN=O.CO.
What is the InChIKey of ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol?
The InChIKey is YEJSVYDKQSAHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32.C13H27NO2.3C2H6.CH4O/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-13(15)12-14-16;4*1-2/h13,15H,3-12,14,16H2,1-2H3;13,15H,2-12H2,1H3;3*1-2H3;2H,1H3.
What are the key properties of ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol?
ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol has a molecular weight of 576.05 g/mol, XLogP of 12.99, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexadec-7-ene;methanol;1-nitrosotridecan-2-ol is sourced from PubChem (CID 155737167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).