ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol

C25H49NO2 — CID 142065237

IUPACethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol
SMILESCC.CC.CC=C(CCCC)CCC(C)NC(C)C(O)C(/C=C\C)=C/C=C/O
InChIInChI=1S/C21H37NO2.2C2H6/c1-6-9-12-19(8-3)15-14-17(4)22-18(5)21(24)20(11-7-2)13-10-16-23;2*1-2/h7-8,10-11,13,16-18,21-24H,6,9,12,14-15H2,1-5H3;2*1-2H3/b11-7-,16-10+,19-8?,20-13+;;
InChIKeyRIULHYMQMWLTSQ-PZFHGLDXSA-N
MW395.67 g/mol
LogP7.26
Rot. Bonds12

About ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol

ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol (PubChem CID 142065237) has the molecular formula C25H49NO2 and a molecular weight of 395.67 g/mol. Its IUPAC name is ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol.

Molecular Properties

Compound Nameethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol
PubChem CID142065237
Molecular FormulaC25H49NO2
Molecular Weight395.67 g/mol
Exact Mass395.38
IUPAC Nameethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol
SMILESCC.CC.CC=C(CCCC)CCC(C)NC(C)C(O)C(/C=C\C)=C/C=C/O
InChIInChI=1S/C21H37NO2.2C2H6/c1-6-9-12-19(8-3)15-14-17(4)22-18(5)21(24)20(11-7-2)13-10-16-23;2*1-2/h7-8,10-11,13,16-18,21-24H,6,9,12,14-15H2,1-5H3;2*1-2H3/b11-7-,16-10+,19-8?,20-13+;;
InChIKeyRIULHYMQMWLTSQ-PZFHGLDXSA-N
XLogP7.26
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.67
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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
N-Behenyl-sphingosin
CID 129717352
N-lignocerylsphingosine
CID 129726557
(E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol
CID 166451830
(E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol
CID 95065662
(E,2S,3S)-2-(hexadecylamino)octadec-4-ene-1,3-diol
CID 11591753
1-Cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)ethanol
CID 20467338
(E)-2-(hexadecylamino)octadec-4-ene-1,3-diol
CID 21655912

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol?
The IUPAC name of ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol (CID 142065237) is ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol.
What is the SMILES notation for ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol?
The canonical SMILES for ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol is CC.CC.CC=C(CCCC)CCC(C)NC(C)C(O)C(/C=C\C)=C/C=C/O.
What is the InChIKey of ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol?
The InChIKey is RIULHYMQMWLTSQ-PZFHGLDXSA-N. The full InChI is InChI=1S/C21H37NO2.2C2H6/c1-6-9-12-19(8-3)15-14-17(4)22-18(5)21(24)20(11-7-2)13-10-16-23;2*1-2/h7-8,10-11,13,16-18,21-24H,6,9,12,14-15H2,1-5H3;2*1-2H3/b11-7-,16-10+,19-8?,20-13+;;.
What are the key properties of ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol?
ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol has a molecular weight of 395.67 g/mol, XLogP of 7.26, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3E)-6-(5-ethylidenenonan-2-ylamino)-4-[(Z)-prop-1-enyl]hepta-1,3-diene-1,5-diol is sourced from PubChem (CID 142065237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).