1,4-diheptoxy-2,5-dimethylbenzene

C22H38O2 — CID 59184182

IUPAC1,4-diheptoxy-2,5-dimethylbenzene
SMILESCCCCCCCOc1cc(C)c(OCCCCCCC)cc1C
InChIInChI=1S/C22H38O2/c1-5-7-9-11-13-15-23-21-17-20(4)22(18-19(21)3)24-16-14-12-10-8-6-2/h17-18H,5-16H2,1-4H3
InChIKeyHMRQUYSEEJISAP-UHFFFAOYSA-N
MW334.54 g/mol
LogP7.00
Rot. Bonds14

About 1,4-diheptoxy-2,5-dimethylbenzene

1,4-diheptoxy-2,5-dimethylbenzene (PubChem CID 59184182) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 1,4-diheptoxy-2,5-dimethylbenzene.

Molecular Properties

Compound Name1,4-diheptoxy-2,5-dimethylbenzene
PubChem CID59184182
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name1,4-diheptoxy-2,5-dimethylbenzene
SMILESCCCCCCCOc1cc(C)c(OCCCCCCC)cc1C
InChIInChI=1S/C22H38O2/c1-5-7-9-11-13-15-23-21-17-20(4)22(18-19(21)3)24-16-14-12-10-8-6-2/h17-18H,5-16H2,1-4H3
InChIKeyHMRQUYSEEJISAP-UHFFFAOYSA-N
XLogP7.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 57.00
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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Related Compounds

1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,4-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
1,4-dimethyl-2-pentoxybenzene
CID 59184214
1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene
CID 90999937
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
3-hexadecoxy-4-methylaniline
CID 57081496
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383

Frequently Asked Questions

What is the IUPAC name of 1,4-diheptoxy-2,5-dimethylbenzene?
The IUPAC name of 1,4-diheptoxy-2,5-dimethylbenzene (CID 59184182) is 1,4-diheptoxy-2,5-dimethylbenzene.
What is the SMILES notation for 1,4-diheptoxy-2,5-dimethylbenzene?
The canonical SMILES for 1,4-diheptoxy-2,5-dimethylbenzene is CCCCCCCOc1cc(C)c(OCCCCCCC)cc1C.
What is the InChIKey of 1,4-diheptoxy-2,5-dimethylbenzene?
The InChIKey is HMRQUYSEEJISAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-5-7-9-11-13-15-23-21-17-20(4)22(18-19(21)3)24-16-14-12-10-8-6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of 1,4-diheptoxy-2,5-dimethylbenzene?
1,4-diheptoxy-2,5-dimethylbenzene has a molecular weight of 334.54 g/mol, XLogP of 7.00, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diheptoxy-2,5-dimethylbenzene is sourced from PubChem (CID 59184182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).