(1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate

C19H26O3 — CID 158318049

IUPAC(1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate
SMILESCC1(OC(=O)C2CC3CC2C2C4CC(C5OC45)C32)CCCC1
InChIInChI=1S/C19H26O3/c1-19(4-2-3-5-19)22-18(20)11-7-9-6-10(11)15-13-8-12(14(9)15)16-17(13)21-16/h9-17H,2-8H2,1H3
InChIKeyNHCPEQXKBNAOLM-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.17
Rot. Bonds2

About (1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate

(1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate (PubChem CID 158318049) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate
PubChem CID158318049
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate
SMILESCC1(OC(=O)C2CC3CC2C2C4CC(C5OC45)C32)CCCC1
InChIInChI=1S/C19H26O3/c1-19(4-2-3-5-19)22-18(20)11-7-9-6-10(11)15-13-8-12(14(9)15)16-17(13)21-16/h9-17H,2-8H2,1H3
InChIKeyNHCPEQXKBNAOLM-UHFFFAOYSA-N
XLogP3.17
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
CID 70933073
(1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate
CID 158936368
(1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 170113958
(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172846129
(2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
CID 70933072
bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386864
bis(4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one);4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one;tris(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);bis((1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);(1-methylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 158569339
2-(1-methylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 67386865
(1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 22967756
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;bis(4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one);bis(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);methane;bis(2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);(1-methylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 157334926

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate?
The IUPAC name of (1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate (CID 158318049) is (1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate.
What is the SMILES notation for (1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate?
The canonical SMILES for (1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate is CC1(OC(=O)C2CC3CC2C2C4CC(C5OC45)C32)CCCC1.
What is the InChIKey of (1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate?
The InChIKey is NHCPEQXKBNAOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-19(4-2-3-5-19)22-18(20)11-7-9-6-10(11)15-13-8-12(14(9)15)16-17(13)21-16/h9-17H,2-8H2,1H3.
What are the key properties of (1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate?
(1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate is sourced from PubChem (CID 158318049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).