5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one

C20H30O2 — CID 14681633

IUPAC5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one
SMILESCC1=CC23CC1CCC2C1(C)CCCC(C)(CO)C1CC3=O
InChIInChI=1S/C20H30O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h10,14-16,21H,4-9,11-12H2,1-3H3
InChIKeyCTULHRFLFQFJDU-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds1

About 5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one

5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one (PubChem CID 14681633) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one
PubChem CID14681633
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one
SMILESCC1=CC23CC1CCC2C1(C)CCCC(C)(CO)C1CC3=O
InChIInChI=1S/C20H30O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h10,14-16,21H,4-9,11-12H2,1-3H3
InChIKeyCTULHRFLFQFJDU-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
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 5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one?
The IUPAC name of 5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one (CID 14681633) is 5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one?
The canonical SMILES for 5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one is CC1=CC23CC1CCC2C1(C)CCCC(C)(CO)C1CC3=O.
What is the InChIKey of 5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one?
The InChIKey is CTULHRFLFQFJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h10,14-16,21H,4-9,11-12H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one?
5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one is sourced from PubChem (CID 14681633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).