9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol

C19H26O2 — CID 172875424

IUPAC9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
SMILESCCCc1cc(O)c2c(c1)OC1(C)CCC(=C(C)C)C2C1
InChIInChI=1S/C19H26O2/c1-5-6-13-9-16(20)18-15-11-19(4,21-17(18)10-13)8-7-14(15)12(2)3/h9-10,15,20H,5-8,11H2,1-4H3
InChIKeyMNCLPSNXTHIMAY-UHFFFAOYSA-N
MW286.42 g/mol
LogP5.10
Rot. Bonds2

About 9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol

9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol (PubChem CID 172875424) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol.

Molecular Properties

Compound Name9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
PubChem CID172875424
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
SMILESCCCc1cc(O)c2c(c1)OC1(C)CCC(=C(C)C)C2C1
InChIInChI=1S/C19H26O2/c1-5-6-13-9-16(20)18-15-11-19(4,21-17(18)10-13)8-7-14(15)12(2)3/h9-10,15,20H,5-8,11H2,1-4H3
InChIKeyMNCLPSNXTHIMAY-UHFFFAOYSA-N
XLogP5.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
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 9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The IUPAC name of 9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol (CID 172875424) is 9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol.
What is the SMILES notation for 9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The canonical SMILES for 9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol is CCCc1cc(O)c2c(c1)OC1(C)CCC(=C(C)C)C2C1.
What is the InChIKey of 9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The InChIKey is MNCLPSNXTHIMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-5-6-13-9-16(20)18-15-11-19(4,21-17(18)10-13)8-7-14(15)12(2)3/h9-10,15,20H,5-8,11H2,1-4H3.
What are the key properties of 9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol has a molecular weight of 286.42 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol is sourced from PubChem (CID 172875424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).