(3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

C16H28O2 — CID 90239761

IUPAC(3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESC/C(=C\C1O[C@H]2CCCC[C@H]2O1)CCCC(C)C
InChIInChI=1S/C16H28O2/c1-12(2)7-6-8-13(3)11-16-17-14-9-4-5-10-15(14)18-16/h11-12,14-16H,4-10H2,1-3H3/b13-11+/t14-,15+,16?
InChIKeyJRGDUGQXCKQYKQ-KYWQXSONSA-N
MW252.40 g/mol
LogP4.44
Rot. Bonds5

About (3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

(3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (PubChem CID 90239761) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
PubChem CID90239761
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESC/C(=C\C1O[C@H]2CCCC[C@H]2O1)CCCC(C)C
InChIInChI=1S/C16H28O2/c1-12(2)7-6-8-13(3)11-16-17-14-9-4-5-10-15(14)18-16/h11-12,14-16H,4-10H2,1-3H3/b13-11+/t14-,15+,16?
InChIKeyJRGDUGQXCKQYKQ-KYWQXSONSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The IUPAC name of (3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (CID 90239761) is (3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is C/C(=C\C1O[C@H]2CCCC[C@H]2O1)CCCC(C)C.
What is the InChIKey of (3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The InChIKey is JRGDUGQXCKQYKQ-KYWQXSONSA-N. The full InChI is InChI=1S/C16H28O2/c1-12(2)7-6-8-13(3)11-16-17-14-9-4-5-10-15(14)18-16/h11-12,14-16H,4-10H2,1-3H3/b13-11+/t14-,15+,16?.
What are the key properties of (3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
(3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole has a molecular weight of 252.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[(E)-2,6-dimethylhept-1-enyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is sourced from PubChem (CID 90239761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).