(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol

C24H38O — CID 69040165

IUPAC(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C/C=C/[C@@H](C)CC1.OC/C=C/c1ccccc1
InChIInChI=1S/C15H28.C9H10O/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15;10-8-4-7-9-5-2-1-3-6-9/h5-6,12-15H,7-11H2,1-4H3;1-7,10H,8H2/b6-5+;7-4+/t13-,14+,15-;/m1./s1
InChIKeyJANQURKYAPOPNX-KIEJQOGZSA-N
MW342.57 g/mol
LogP6.74
Rot. Bonds3

About (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol

(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol (PubChem CID 69040165) has the molecular formula C24H38O and a molecular weight of 342.57 g/mol. Its IUPAC name is (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol
PubChem CID69040165
Molecular FormulaC24H38O
Molecular Weight342.57 g/mol
Exact Mass342.29
IUPAC Name(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C/C=C/[C@@H](C)CC1.OC/C=C/c1ccccc1
InChIInChI=1S/C15H28.C9H10O/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15;10-8-4-7-9-5-2-1-3-6-9/h5-6,12-15H,7-11H2,1-4H3;1-7,10H,8H2/b6-5+;7-4+/t13-,14+,15-;/m1./s1
InChIKeyJANQURKYAPOPNX-KIEJQOGZSA-N
XLogP6.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol?
The IUPAC name of (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol (CID 69040165) is (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol.
What is the SMILES notation for (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol?
The canonical SMILES for (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol is CC(C)[C@H]1CC[C@@H](C)C/C=C/[C@@H](C)CC1.OC/C=C/c1ccccc1.
What is the InChIKey of (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol?
The InChIKey is JANQURKYAPOPNX-KIEJQOGZSA-N. The full InChI is InChI=1S/C15H28.C9H10O/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15;10-8-4-7-9-5-2-1-3-6-9/h5-6,12-15H,7-11H2,1-4H3;1-7,10H,8H2/b6-5+;7-4+/t13-,14+,15-;/m1./s1.
What are the key properties of (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol?
(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol has a molecular weight of 342.57 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(E)-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 69040165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).