(Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide

C36H62N2O7 — CID 157320754

IUPAC(Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide
SMILESCCCCCC/C=C\CCCC(O)CC(=O)N[C@H]1CCOC1=O.CCCCCC/C=C\CCCCCC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C18H31NO4.C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22;1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21);7-8,16H,2-6,9-15H2,1H3,(H,19,20)/b2*8-7-/t15?,16-;16-/m00/s1
InChIKeyBEDDCYSNNJNNOI-ILZQVVSESA-N
MW634.90 g/mol
LogP6.76
Rot. Bonds24

About (Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide

(Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide (PubChem CID 157320754) has the molecular formula C36H62N2O7 and a molecular weight of 634.90 g/mol. Its IUPAC name is (Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide.

Molecular Properties

Compound Name(Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide
PubChem CID157320754
Molecular FormulaC36H62N2O7
Molecular Weight634.90 g/mol
Exact Mass634.46
IUPAC Name(Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide
SMILESCCCCCC/C=C\CCCC(O)CC(=O)N[C@H]1CCOC1=O.CCCCCC/C=C\CCCCCC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C18H31NO4.C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22;1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21);7-8,16H,2-6,9-15H2,1H3,(H,19,20)/b2*8-7-/t15?,16-;16-/m00/s1
InChIKeyBEDDCYSNNJNNOI-ILZQVVSESA-N
XLogP6.76
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.90
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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,3S)-3-hydroxy-N-[(3R)-2-oxooxolan-3-yl]tetradec-7-enamide
CID 24882438
(Z)-N-(2-oxooxolan-3-yl)tetradec-7-enamide
CID 90324396
(E)-N-[(3S)-2-oxooxolan-3-yl]hexadec-8-enamide
CID 11638617
3-hydroxy-N-(2-oxooxolan-3-yl)tridecanamide
CID 11515162
N-[(3R)-2-oxooxolan-3-yl]tetradecanamide
CID 98125839
N-[(3S)-2-oxooxolan-3-yl]heptadecanamide
CID 68865340
(Z)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexadec-11-enamide
CID 91886142
(E)-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodec-6-enamide
CID 56662028
3-oxo-N-[(3S)-2-oxooxolan-3-yl]pentadecanamide
CID 87606219
3-amino-N-[(3S)-2-oxooxolan-3-yl]dodecanamide
CID 146427195
(2Z,8Z)-N-[(3R)-2-oxooxolan-3-yl]tetradeca-2,8-dienamide
CID 162965156
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide?
The IUPAC name of (Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide (CID 157320754) is (Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide.
What is the SMILES notation for (Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide?
The canonical SMILES for (Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide is CCCCCC/C=C\CCCC(O)CC(=O)N[C@H]1CCOC1=O.CCCCCC/C=C\CCCCCC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of (Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide?
The InChIKey is BEDDCYSNNJNNOI-ILZQVVSESA-N. The full InChI is InChI=1S/C18H31NO4.C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22;1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21);7-8,16H,2-6,9-15H2,1H3,(H,19,20)/b2*8-7-/t15?,16-;16-/m00/s1.
What are the key properties of (Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide?
(Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide has a molecular weight of 634.90 g/mol, XLogP of 6.76, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide;(Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide is sourced from PubChem (CID 157320754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).