propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate

C22H34O4 — CID 126749501

IUPACpropan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)C)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C22H34O4/c1-10(2)25-20(24)9-19(26-13(5)23)17-6-14-7-18(17)22-16-8-15(21(14)22)11(3)12(16)4/h10-12,14-19,21-22H,6-9H2,1-5H3
InChIKeyICCDPXPPOLCIMF-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.07
Rot. Bonds5

About propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate

propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate (PubChem CID 126749501) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
PubChem CID126749501
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namepropan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)C)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C22H34O4/c1-10(2)25-20(24)9-19(26-13(5)23)17-6-14-7-18(17)22-16-8-15(21(14)22)11(3)12(16)4/h10-12,14-19,21-22H,6-9H2,1-5H3
InChIKeyICCDPXPPOLCIMF-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.07
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 propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The IUPAC name of propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate (CID 126749501) is propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate.
What is the SMILES notation for propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The canonical SMILES for propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate is CC(=O)OC(CC(=O)OC(C)C)C1CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The InChIKey is ICCDPXPPOLCIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-10(2)25-20(24)9-19(26-13(5)23)17-6-14-7-18(17)22-16-8-15(21(14)22)11(3)12(16)4/h10-12,14-19,21-22H,6-9H2,1-5H3.
What are the key properties of propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate has a molecular weight of 362.51 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate is sourced from PubChem (CID 126749501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).