cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol

C38H75NO — CID 145097794

IUPACcyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol
SMILESC1CCC1.CCCCCCCCCCCCCCCCN[C@H]1CCCCCCCCCCCCCC/C=C/[C@@H]1O
InChIInChI=1S/C34H67NO.C4H8/c1-2-3-4-5-6-7-8-9-14-17-20-23-26-29-32-35-33-30-27-24-21-18-15-12-10-11-13-16-19-22-25-28-31-34(33)36;1-2-4-3-1/h28,31,33-36H,2-27,29-30,32H2,1H3;1-4H2/b31-28+;/t33-,34-;/m0./s1
InChIKeyDXBMWMNDHOKHLY-AABWDGRMSA-N
MW562.02 g/mol
LogP12.38
Rot. Bonds16

About cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol

cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol (PubChem CID 145097794) has the molecular formula C38H75NO and a molecular weight of 562.02 g/mol. Its IUPAC name is cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol.

Molecular Properties

Compound Namecyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol
PubChem CID145097794
Molecular FormulaC38H75NO
Molecular Weight562.02 g/mol
Exact Mass561.58
IUPAC Namecyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol
SMILESC1CCC1.CCCCCCCCCCCCCCCCN[C@H]1CCCCCCCCCCCCCC/C=C/[C@@H]1O
InChIInChI=1S/C34H67NO.C4H8/c1-2-3-4-5-6-7-8-9-14-17-20-23-26-29-32-35-33-30-27-24-21-18-15-12-10-11-13-16-19-22-25-28-31-34(33)36;1-2-4-3-1/h28,31,33-36H,2-27,29-30,32H2,1H3;1-4H2/b31-28+;/t33-,34-;/m0./s1
InChIKeyDXBMWMNDHOKHLY-AABWDGRMSA-N
XLogP12.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 512.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

cis-(1R,2R,6Z)-2-(butylamino)-6-tetradecylidenecyclohexan-1-ol
CID 24936063
N-Octylsphingosine
CID 16759361
CID 2509
CID 2509
N-Stearyl-sphingosin
CID 10280875
N-palmitylsphingosine
CID 11511996
(E,2S,3R)-2-(dodecylamino)octadec-4-ene-1,3-diol
CID 129663794
Lignoceryl-sphingosine
CID 129671407
N-Behenyl-sphingosin
CID 129717352
Oleyl sphingosine
CID 129723131
N-lignocerylsphingosine
CID 129726557
(E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol
CID 166451830
(E)-1-piperidin-2-ylpent-3-en-2-ol
CID 6377936

Frequently Asked Questions

What is the IUPAC name of cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol?
The IUPAC name of cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol (CID 145097794) is cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol.
What is the SMILES notation for cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol?
The canonical SMILES for cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol is C1CCC1.CCCCCCCCCCCCCCCCN[C@H]1CCCCCCCCCCCCCC/C=C/[C@@H]1O.
What is the InChIKey of cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol?
The InChIKey is DXBMWMNDHOKHLY-AABWDGRMSA-N. The full InChI is InChI=1S/C34H67NO.C4H8/c1-2-3-4-5-6-7-8-9-14-17-20-23-26-29-32-35-33-30-27-24-21-18-15-12-10-11-13-16-19-22-25-28-31-34(33)36;1-2-4-3-1/h28,31,33-36H,2-27,29-30,32H2,1H3;1-4H2/b31-28+;/t33-,34-;/m0./s1.
What are the key properties of cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol?
cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol has a molecular weight of 562.02 g/mol, XLogP of 12.38, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;(1S,2E,18S)-18-(hexadecylamino)cyclooctadec-2-en-1-ol is sourced from PubChem (CID 145097794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).