13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one

C36H46O4 — CID 161164351

IUPAC13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one
SMILESCCCC12CCC(=O)C=C1CCCc1cc(O)ccc12.CCCC12CCC(=O)CC1CCCc1cc(O)ccc12
InChIInChI=1S/C18H24O2.C18H22O2/c2*1-2-9-18-10-8-16(20)12-14(18)5-3-4-13-11-15(19)6-7-17(13)18/h6-7,11,14,19H,2-5,8-10,12H2,1H3;6-7,11-12,19H,2-5,8-10H2,1H3
InChIKeyUQIDDFFKSQRDGG-UHFFFAOYSA-N
MW542.76 g/mol
LogP8.19
Rot. Bonds4

About 13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one

13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one (PubChem CID 161164351) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is 13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one.

Molecular Properties

Compound Name13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one
PubChem CID161164351
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Name13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one
SMILESCCCC12CCC(=O)C=C1CCCc1cc(O)ccc12.CCCC12CCC(=O)CC1CCCc1cc(O)ccc12
InChIInChI=1S/C18H24O2.C18H22O2/c2*1-2-9-18-10-8-16(20)12-14(18)5-3-4-13-11-15(19)6-7-17(13)18/h6-7,11,14,19H,2-5,8-10,12H2,1H3;6-7,11-12,19H,2-5,8-10H2,1H3
InChIKeyUQIDDFFKSQRDGG-UHFFFAOYSA-N
XLogP8.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one?
The IUPAC name of 13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one (CID 161164351) is 13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one.
What is the SMILES notation for 13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one?
The canonical SMILES for 13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one is CCCC12CCC(=O)C=C1CCCc1cc(O)ccc12.CCCC12CCC(=O)CC1CCCc1cc(O)ccc12.
What is the InChIKey of 13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one?
The InChIKey is UQIDDFFKSQRDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2.C18H22O2/c2*1-2-9-18-10-8-16(20)12-14(18)5-3-4-13-11-15(19)6-7-17(13)18/h6-7,11,14,19H,2-5,8-10,12H2,1H3;6-7,11-12,19H,2-5,8-10H2,1H3.
What are the key properties of 13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one?
13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one has a molecular weight of 542.76 g/mol, XLogP of 8.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one is sourced from PubChem (CID 161164351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).