(1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate

C26H40O4 — CID 20587141

IUPAC(1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3CC2C2C4CC(C(C)C4C)C32)CCCC1
InChIInChI=1S/C26H40O4/c1-5-26(8-6-7-9-26)30-23(28)13-22(29-16(4)27)20-10-17-11-21(20)25-19-12-18(24(17)25)14(2)15(19)3/h14-15,17-22,24-25H,5-13H2,1-4H3
InChIKeyVHFIUKMGHJECGF-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.38
Rot. Bonds6

About (1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate

(1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate (PubChem CID 20587141) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
PubChem CID20587141
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name(1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3CC2C2C4CC(C(C)C4C)C32)CCCC1
InChIInChI=1S/C26H40O4/c1-5-26(8-6-7-9-26)30-23(28)13-22(29-16(4)27)20-10-17-11-21(20)25-19-12-18(24(17)25)14(2)15(19)3/h14-15,17-22,24-25H,5-13H2,1-4H3
InChIKeyVHFIUKMGHJECGF-UHFFFAOYSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The IUPAC name of (1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate (CID 20587141) is (1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate is CCC1(OC(=O)CC(OC(C)=O)C2CC3CC2C2C4CC(C(C)C4C)C32)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The InChIKey is VHFIUKMGHJECGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-5-26(8-6-7-9-26)30-23(28)13-22(29-16(4)27)20-10-17-11-21(20)25-19-12-18(24(17)25)14(2)15(19)3/h14-15,17-22,24-25H,5-13H2,1-4H3.
What are the key properties of (1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
(1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate has a molecular weight of 416.60 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate is sourced from PubChem (CID 20587141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).