(1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C19H31NO2 — CID 143809594

IUPAC(1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESC=C/C=C(\C=C)C(O)CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H31NO2/c1-6-8-15(7-2)18(21)12-20-19(22)17-11-14(5)9-10-16(17)13(3)4/h6-8,13-14,16-18,21H,1-2,9-12H2,3-5H3,(H,20,22)/b15-8+/t14-,16+,17-,18?/m1/s1
InChIKeyYLTKHPDTOXBYJM-YQKZVKKNSA-N
MW305.46 g/mol
LogP3.47
Rot. Bonds7

About (1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 143809594) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID143809594
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESC=C/C=C(\C=C)C(O)CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H31NO2/c1-6-8-15(7-2)18(21)12-20-19(22)17-11-14(5)9-10-16(17)13(3)4/h6-8,13-14,16-18,21H,1-2,9-12H2,3-5H3,(H,20,22)/b15-8+/t14-,16+,17-,18?/m1/s1
InChIKeyYLTKHPDTOXBYJM-YQKZVKKNSA-N
XLogP3.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 143809594) is (1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is C=C/C=C(\C=C)C(O)CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is YLTKHPDTOXBYJM-YQKZVKKNSA-N. The full InChI is InChI=1S/C19H31NO2/c1-6-8-15(7-2)18(21)12-20-19(22)17-11-14(5)9-10-16(17)13(3)4/h6-8,13-14,16-18,21H,1-2,9-12H2,3-5H3,(H,20,22)/b15-8+/t14-,16+,17-,18?/m1/s1.
What are the key properties of (1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 305.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-N-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 143809594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).