3,3-dimethyl-4-propyloctane

C13H28 — CID 57491237

IUPAC3,3-dimethyl-4-propyloctane
SMILESCCCCC(CCC)C(C)(C)CC
InChIInChI=1S/C13H28/c1-6-9-11-12(10-7-2)13(4,5)8-3/h12H,6-11H2,1-5H3
InChIKeyIZJAVVHALSCRFH-UHFFFAOYSA-N
MW184.37 g/mol
LogP5.03
Rot. Bonds7

About 3,3-dimethyl-4-propyloctane

3,3-dimethyl-4-propyloctane (PubChem CID 57491237) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is 3,3-dimethyl-4-propyloctane.

Molecular Properties

Compound Name3,3-dimethyl-4-propyloctane
PubChem CID57491237
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Name3,3-dimethyl-4-propyloctane
SMILESCCCCC(CCC)C(C)(C)CC
InChIInChI=1S/C13H28/c1-6-9-11-12(10-7-2)13(4,5)8-3/h12H,6-11H2,1-5H3
InChIKeyIZJAVVHALSCRFH-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500184.37
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,4,4-trimethyl-5-propyldecan-2-amine
CID 154971015
3-ethyl-2,2-dimethylheptane
CID 20686447
2-chloro-3-ethyl-2-methylheptane
CID 141208623
2,3,3-trimethyl-4-propyl-2-(2,3,3-trimethyl-4-propyloctan-2-yl)oxyoctane
CID 175472170
[3,4-diethyl-2-(4-ethyl-3-phosphanyloctan-3-yl)-2-phosphanyloctan-3-yl]phosphane
CID 90111416
11-(2-methylheptan-2-yl)docosane
CID 57252514
1-ethoxy-5,5-dimethyl-4-propylundecane
CID 130434070
azane;5-butyl-5-chloro-6-propyldecane
CID 88839354
(5-butyl-6-propyldecan-5-yl)phosphane;hydrobromide
CID 173157813
5-ethyl-3,3,4-trimethylnonane
CID 57492068
6-tert-butylundecane
CID 90714582
9-(2-chloropropan-2-yl)heptadecane
CID 151028033

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-propyloctane?
The IUPAC name of 3,3-dimethyl-4-propyloctane (CID 57491237) is 3,3-dimethyl-4-propyloctane.
What is the SMILES notation for 3,3-dimethyl-4-propyloctane?
The canonical SMILES for 3,3-dimethyl-4-propyloctane is CCCCC(CCC)C(C)(C)CC.
What is the InChIKey of 3,3-dimethyl-4-propyloctane?
The InChIKey is IZJAVVHALSCRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28/c1-6-9-11-12(10-7-2)13(4,5)8-3/h12H,6-11H2,1-5H3.
What are the key properties of 3,3-dimethyl-4-propyloctane?
3,3-dimethyl-4-propyloctane has a molecular weight of 184.37 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-propyloctane is sourced from PubChem (CID 57491237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).