2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C18H28O3 — CID 21049832

IUPAC2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(O)COC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C18H28O3/c1-8(19)7-21-18(20)15-5-11-4-14(15)17-13-6-12(16(11)17)9(2)10(13)3/h8-17,19H,4-7H2,1-3H3
InChIKeyIJKVEVMQVLSLPB-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.72
Rot. Bonds3

About 2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 21049832) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID21049832
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(O)COC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C18H28O3/c1-8(19)7-21-18(20)15-5-11-4-14(15)17-13-6-12(16(11)17)9(2)10(13)3/h8-17,19H,4-7H2,1-3H3
InChIKeyIJKVEVMQVLSLPB-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 21049832) is 2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(O)COC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of 2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is IJKVEVMQVLSLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-8(19)7-21-18(20)15-5-11-4-14(15)17-13-6-12(16(11)17)9(2)10(13)3/h8-17,19H,4-7H2,1-3H3.
What are the key properties of 2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 21049832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).