N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide

C14H19NO3 — CID 12775367

IUPACN-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide
SMILESC=CC[C@H](NC(=O)c1ccccc1)[C@H](O)[C@@H](C)O
InChIInChI=1S/C14H19NO3/c1-3-7-12(13(17)10(2)16)15-14(18)11-8-5-4-6-9-11/h3-6,8-10,12-13,16-17H,1,7H2,2H3,(H,15,18)/t10-,12+,13-/m1/s1
InChIKeyCMSHDDZAWRPFCI-KGYLQXTDSA-N
MW249.31 g/mol
LogP1.10
Rot. Bonds6

About N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide

N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide (PubChem CID 12775367) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide.

Molecular Properties

Compound NameN-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide
PubChem CID12775367
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide
SMILESC=CC[C@H](NC(=O)c1ccccc1)[C@H](O)[C@@H](C)O
InChIInChI=1S/C14H19NO3/c1-3-7-12(13(17)10(2)16)15-14(18)11-8-5-4-6-9-11/h3-6,8-10,12-13,16-17H,1,7H2,2H3,(H,15,18)/t10-,12+,13-/m1/s1
InChIKeyCMSHDDZAWRPFCI-KGYLQXTDSA-N
XLogP1.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-fluoro-N-pent-4-en-2-ylbenzamide
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N-[(2S,3S)-1,3-dihydroxypent-4-en-2-yl]benzamide
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N-(1,2-diphenylpent-4-enyl)benzamide
CID 2794125
prop-2-enyl 2-benzamidopropanoate
CID 2910482
N-[(3R,4R)-4-hydroxy-1-(hydroxyamino)-1-oxopentan-3-yl]-4-phenylbenzamide
CID 87199529
N-(1-amino-3-methylbutan-2-yl)benzamide
CID 65191008
N-[(3S)-3-hydroxyhex-5-enyl]benzamide
CID 101251672
N-(4-oxo-4-phenylbutan-2-yl)benzamide
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CID 6934600

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide?
The IUPAC name of N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide (CID 12775367) is N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide.
What is the SMILES notation for N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide?
The canonical SMILES for N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide is C=CC[C@H](NC(=O)c1ccccc1)[C@H](O)[C@@H](C)O.
What is the InChIKey of N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide?
The InChIKey is CMSHDDZAWRPFCI-KGYLQXTDSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-7-12(13(17)10(2)16)15-14(18)11-8-5-4-6-9-11/h3-6,8-10,12-13,16-17H,1,7H2,2H3,(H,15,18)/t10-,12+,13-/m1/s1.
What are the key properties of N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide?
N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide has a molecular weight of 249.31 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S,6R)-5,6-dihydroxyhept-1-en-4-yl]benzamide is sourced from PubChem (CID 12775367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).