[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate

C44H72O6 — CID 161166810

IUPAC[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate
SMILESCOCCCC(CC1CC2CC1C1C3CC(C(C)C3C)C21)OC(C)=O.COCCCCC(OC(C)=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/2C22H36O3/c1-12-13(2)19-11-18(12)21-16-8-15(20(10-16)22(19)21)9-17(25-14(3)23)6-5-7-24-4;1-12-13(2)17-11-16(12)21-15-9-18(19(10-15)22(17)21)20(25-14(3)23)7-5-6-8-24-4/h2*12-13,15-22H,5-11H2,1-4H3
InChIKeyUQQNQLBKYVGWIF-UHFFFAOYSA-N
MW697.05 g/mol
LogP9.09
Rot. Bonds14

About [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate

[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate (PubChem CID 161166810) has the molecular formula C44H72O6 and a molecular weight of 697.05 g/mol. Its IUPAC name is [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate.

Molecular Properties

Compound Name[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate
PubChem CID161166810
Molecular FormulaC44H72O6
Molecular Weight697.05 g/mol
Exact Mass696.53
IUPAC Name[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate
SMILESCOCCCC(CC1CC2CC1C1C3CC(C(C)C3C)C21)OC(C)=O.COCCCCC(OC(C)=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/2C22H36O3/c1-12-13(2)19-11-18(12)21-16-8-15(20(10-16)22(19)21)9-17(25-14(3)23)6-5-7-24-4;1-12-13(2)17-11-16(12)21-15-9-18(19(10-15)22(17)21)20(25-14(3)23)7-5-6-8-24-4/h2*12-13,15-22H,5-11H2,1-4H3
InChIKeyUQQNQLBKYVGWIF-UHFFFAOYSA-N
XLogP9.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.05
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate?
The IUPAC name of [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate (CID 161166810) is [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate.
What is the SMILES notation for [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate?
The canonical SMILES for [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate is COCCCC(CC1CC2CC1C1C3CC(C(C)C3C)C21)OC(C)=O.COCCCCC(OC(C)=O)C1CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate?
The InChIKey is UQQNQLBKYVGWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H36O3/c1-12-13(2)19-11-18(12)21-16-8-15(20(10-16)22(19)21)9-17(25-14(3)23)6-5-7-24-4;1-12-13(2)17-11-16(12)21-15-9-18(19(10-15)22(17)21)20(25-14(3)23)7-5-6-8-24-4/h2*12-13,15-22H,5-11H2,1-4H3.
What are the key properties of [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate?
[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate has a molecular weight of 697.05 g/mol, XLogP of 9.09, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentan-2-yl] acetate;[1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-5-methoxypentyl] acetate is sourced from PubChem (CID 161166810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).