4,4-bis(butoxymethyl)-2,6-dimethylheptane

C19H40O2 — CID 22020667

IUPAC4,4-bis(butoxymethyl)-2,6-dimethylheptane
SMILESCCCCOCC(COCCCC)(CC(C)C)CC(C)C
InChIInChI=1S/C19H40O2/c1-7-9-11-20-15-19(13-17(3)4,14-18(5)6)16-21-12-10-8-2/h17-18H,7-16H2,1-6H3
InChIKeyPYHOSWIHPZRHDU-UHFFFAOYSA-N
MW300.53 g/mol
LogP5.70
Rot. Bonds14

About 4,4-bis(butoxymethyl)-2,6-dimethylheptane

4,4-bis(butoxymethyl)-2,6-dimethylheptane (PubChem CID 22020667) has the molecular formula C19H40O2 and a molecular weight of 300.53 g/mol. Its IUPAC name is 4,4-bis(butoxymethyl)-2,6-dimethylheptane.

Molecular Properties

Compound Name4,4-bis(butoxymethyl)-2,6-dimethylheptane
PubChem CID22020667
Molecular FormulaC19H40O2
Molecular Weight300.53 g/mol
Exact Mass300.30
IUPAC Name4,4-bis(butoxymethyl)-2,6-dimethylheptane
SMILESCCCCOCC(COCCCC)(CC(C)C)CC(C)C
InChIInChI=1S/C19H40O2/c1-7-9-11-20-15-19(13-17(3)4,14-18(5)6)16-21-12-10-8-2/h17-18H,7-16H2,1-6H3
InChIKeyPYHOSWIHPZRHDU-UHFFFAOYSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(butoxymethyl)-2,6-dimethylheptane?
The IUPAC name of 4,4-bis(butoxymethyl)-2,6-dimethylheptane (CID 22020667) is 4,4-bis(butoxymethyl)-2,6-dimethylheptane.
What is the SMILES notation for 4,4-bis(butoxymethyl)-2,6-dimethylheptane?
The canonical SMILES for 4,4-bis(butoxymethyl)-2,6-dimethylheptane is CCCCOCC(COCCCC)(CC(C)C)CC(C)C.
What is the InChIKey of 4,4-bis(butoxymethyl)-2,6-dimethylheptane?
The InChIKey is PYHOSWIHPZRHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O2/c1-7-9-11-20-15-19(13-17(3)4,14-18(5)6)16-21-12-10-8-2/h17-18H,7-16H2,1-6H3.
What are the key properties of 4,4-bis(butoxymethyl)-2,6-dimethylheptane?
4,4-bis(butoxymethyl)-2,6-dimethylheptane has a molecular weight of 300.53 g/mol, XLogP of 5.70, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(butoxymethyl)-2,6-dimethylheptane is sourced from PubChem (CID 22020667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).