(8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate

C27H36O3 — CID 571031

IUPAC(8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate
SMILESC=C1CC(OC(=O)c2ccccc2)C23OC2(C(C)C)CCC3(C)CC2C(C)CCC12
InChIInChI=1S/C27H36O3/c1-17(2)26-14-13-25(5)16-22-18(3)11-12-21(22)19(4)15-23(27(25,26)30-26)29-24(28)20-9-7-6-8-10-20/h6-10,17-18,21-23H,4,11-16H2,1-3,5H3
InChIKeyKZEABGFPMKHPKP-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.19
Rot. Bonds3

About (8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate

(8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate (PubChem CID 571031) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is (8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate.

Molecular Properties

Compound Name(8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate
PubChem CID571031
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name(8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate
SMILESC=C1CC(OC(=O)c2ccccc2)C23OC2(C(C)C)CCC3(C)CC2C(C)CCC12
InChIInChI=1S/C27H36O3/c1-17(2)26-14-13-25(5)16-22-18(3)11-12-21(22)19(4)15-23(27(25,26)30-26)29-24(28)20-9-7-6-8-10-20/h6-10,17-18,21-23H,4,11-16H2,1-3,5H3
InChIKeyKZEABGFPMKHPKP-UHFFFAOYSA-N
XLogP6.19
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate?
The IUPAC name of (8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate (CID 571031) is (8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate.
What is the SMILES notation for (8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate?
The canonical SMILES for (8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate is C=C1CC(OC(=O)c2ccccc2)C23OC2(C(C)C)CCC3(C)CC2C(C)CCC12.
What is the InChIKey of (8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate?
The InChIKey is KZEABGFPMKHPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-17(2)26-14-13-25(5)16-22-18(3)11-12-21(22)19(4)15-23(27(25,26)30-26)29-24(28)20-9-7-6-8-10-20/h6-10,17-18,21-23H,4,11-16H2,1-3,5H3.
What are the key properties of (8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate?
(8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate has a molecular weight of 408.58 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,11-dimethyl-4-methylidene-14-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.05,9]pentadecan-2-yl) benzoate is sourced from PubChem (CID 571031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).