(2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane

C21H42 — CID 142984331

IUPAC(2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane
SMILESCCCCC(CCC)C(C)(C)C(C)(C)C1CCCCCC1
InChIInChI=1S/C21H42/c1-7-9-15-18(14-8-2)20(3,4)21(5,6)19-16-12-10-11-13-17-19/h18-19H,7-17H2,1-6H3
InChIKeyHFYXJEURVSESFP-UHFFFAOYSA-N
MW294.57 g/mol
LogP7.62
Rot. Bonds8

About (2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane

(2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane (PubChem CID 142984331) has the molecular formula C21H42 and a molecular weight of 294.57 g/mol. Its IUPAC name is (2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane.

Molecular Properties

Compound Name(2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane
PubChem CID142984331
Molecular FormulaC21H42
Molecular Weight294.57 g/mol
Exact Mass294.33
IUPAC Name(2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane
SMILESCCCCC(CCC)C(C)(C)C(C)(C)C1CCCCCC1
InChIInChI=1S/C21H42/c1-7-9-15-18(14-8-2)20(3,4)21(5,6)19-16-12-10-11-13-17-19/h18-19H,7-17H2,1-6H3
InChIKeyHFYXJEURVSESFP-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.57
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane?
The IUPAC name of (2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane (CID 142984331) is (2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane.
What is the SMILES notation for (2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane?
The canonical SMILES for (2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane is CCCCC(CCC)C(C)(C)C(C)(C)C1CCCCCC1.
What is the InChIKey of (2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane?
The InChIKey is HFYXJEURVSESFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42/c1-7-9-15-18(14-8-2)20(3,4)21(5,6)19-16-12-10-11-13-17-19/h18-19H,7-17H2,1-6H3.
What are the key properties of (2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane?
(2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane has a molecular weight of 294.57 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane is sourced from PubChem (CID 142984331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).