(10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate

C19H24O4 — CID 89025948

IUPAC(10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(C4C(C)OC(=O)C34)C21
InChIInChI=1S/C19H24O4/c1-7(2)18(20)23-13-5-9-4-10(13)16-12-6-11(15(9)16)14-8(3)22-19(21)17(12)14/h8-17H,1,4-6H2,2-3H3
InChIKeyNIHXXMNQDLVIDO-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.57
Rot. Bonds2

About (10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate

(10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate (PubChem CID 89025948) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate
PubChem CID89025948
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(C4C(C)OC(=O)C34)C21
InChIInChI=1S/C19H24O4/c1-7(2)18(20)23-13-5-9-4-10(13)16-12-6-11(15(9)16)14-8(3)22-19(21)17(12)14/h8-17H,1,4-6H2,2-3H3
InChIKeyNIHXXMNQDLVIDO-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate?
The IUPAC name of (10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate (CID 89025948) is (10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for (10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1C1C3CC(C4C(C)OC(=O)C34)C21.
What is the InChIKey of (10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate?
The InChIKey is NIHXXMNQDLVIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-7(2)18(20)23-13-5-9-4-10(13)16-12-6-11(15(9)16)14-8(3)22-19(21)17(12)14/h8-17H,1,4-6H2,2-3H3.
What are the key properties of (10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate?
(10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate has a molecular weight of 316.40 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 89025948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).