1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea

C31H58N2O — CID 163110463

IUPAC1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea
SMILESCCCCCCCCCCCCCCCNC(=O)N[C@@](C)(CCC=C(C)C)[C@H]1CC=C(C)CC1
InChIInChI=1S/C31H58N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-26-32-30(34)33-31(5,25-19-20-27(2)3)29-23-21-28(4)22-24-29/h20-21,29H,6-19,22-26H2,1-5H3,(H2,32,33,34)/t29-,31-/m0/s1
InChIKeyKKQDKBDKLQONOY-SMCANUKXSA-N
MW474.82 g/mol
LogP9.63
Rot. Bonds19

About 1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea

1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea (PubChem CID 163110463) has the molecular formula C31H58N2O and a molecular weight of 474.82 g/mol. Its IUPAC name is 1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea.

Molecular Properties

Compound Name1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea
PubChem CID163110463
Molecular FormulaC31H58N2O
Molecular Weight474.82 g/mol
Exact Mass474.45
IUPAC Name1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea
SMILESCCCCCCCCCCCCCCCNC(=O)N[C@@](C)(CCC=C(C)C)[C@H]1CC=C(C)CC1
InChIInChI=1S/C31H58N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-26-32-30(34)33-31(5,25-19-20-27(2)3)29-23-21-28(4)22-24-29/h20-21,29H,6-19,22-26H2,1-5H3,(H2,32,33,34)/t29-,31-/m0/s1
InChIKeyKKQDKBDKLQONOY-SMCANUKXSA-N
XLogP9.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea?
The IUPAC name of 1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea (CID 163110463) is 1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea.
What is the SMILES notation for 1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea?
The canonical SMILES for 1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea is CCCCCCCCCCCCCCCNC(=O)N[C@@](C)(CCC=C(C)C)[C@H]1CC=C(C)CC1.
What is the InChIKey of 1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea?
The InChIKey is KKQDKBDKLQONOY-SMCANUKXSA-N. The full InChI is InChI=1S/C31H58N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-26-32-30(34)33-31(5,25-19-20-27(2)3)29-23-21-28(4)22-24-29/h20-21,29H,6-19,22-26H2,1-5H3,(H2,32,33,34)/t29-,31-/m0/s1.
What are the key properties of 1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea?
1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea has a molecular weight of 474.82 g/mol, XLogP of 9.63, 19 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]-3-pentadecylurea is sourced from PubChem (CID 163110463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).