2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran

C20H36O — CID 54233942

IUPAC2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran
SMILESCC=CC1(C)CC(C)C2CCCCCCCCCCC2O1
InChIInChI=1S/C20H36O/c1-4-15-20(3)16-17(2)18-13-11-9-7-5-6-8-10-12-14-19(18)21-20/h4,15,17-19H,5-14,16H2,1-3H3
InChIKeyQLEYWKAVVYLXBD-UHFFFAOYSA-N
MW292.51 g/mol
LogP6.28
Rot. Bonds1

About 2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran

2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran (PubChem CID 54233942) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is 2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran.

Molecular Properties

Compound Name2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran
PubChem CID54233942
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran
SMILESCC=CC1(C)CC(C)C2CCCCCCCCCCC2O1
InChIInChI=1S/C20H36O/c1-4-15-20(3)16-17(2)18-13-11-9-7-5-6-8-10-12-14-19(18)21-20/h4,15,17-19H,5-14,16H2,1-3H3
InChIKeyQLEYWKAVVYLXBD-UHFFFAOYSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
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 2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran?
The IUPAC name of 2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran (CID 54233942) is 2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran.
What is the SMILES notation for 2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran?
The canonical SMILES for 2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran is CC=CC1(C)CC(C)C2CCCCCCCCCCC2O1.
What is the InChIKey of 2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran?
The InChIKey is QLEYWKAVVYLXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O/c1-4-15-20(3)16-17(2)18-13-11-9-7-5-6-8-10-12-14-19(18)21-20/h4,15,17-19H,5-14,16H2,1-3H3.
What are the key properties of 2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran?
2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran has a molecular weight of 292.51 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-prop-1-enyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b]pyran is sourced from PubChem (CID 54233942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).