1,4-diheptoxy-2,3-dimethylnaphthalene

C26H40O2 — CID 153323338

IUPAC1,4-diheptoxy-2,3-dimethylnaphthalene
SMILESCCCCCCCOc1c(C)c(C)c(OCCCCCCC)c2ccccc12
InChIInChI=1S/C26H40O2/c1-5-7-9-11-15-19-27-25-21(3)22(4)26(24-18-14-13-17-23(24)25)28-20-16-12-10-8-6-2/h13-14,17-18H,5-12,15-16,19-20H2,1-4H3
InChIKeyQOJPJPNVPWNNMV-UHFFFAOYSA-N
MW384.60 g/mol
LogP8.16
Rot. Bonds14

About 1,4-diheptoxy-2,3-dimethylnaphthalene

1,4-diheptoxy-2,3-dimethylnaphthalene (PubChem CID 153323338) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 1,4-diheptoxy-2,3-dimethylnaphthalene.

Molecular Properties

Compound Name1,4-diheptoxy-2,3-dimethylnaphthalene
PubChem CID153323338
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name1,4-diheptoxy-2,3-dimethylnaphthalene
SMILESCCCCCCCOc1c(C)c(C)c(OCCCCCCC)c2ccccc12
InChIInChI=1S/C26H40O2/c1-5-7-9-11-15-19-27-25-21(3)22(4)26(24-18-14-13-17-23(24)25)28-20-16-12-10-8-6-2/h13-14,17-18H,5-12,15-16,19-20H2,1-4H3
InChIKeyQOJPJPNVPWNNMV-UHFFFAOYSA-N
XLogP8.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 58.16
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

2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
9,10-dioctoxyanthracene
CID 21304201
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
9,10-dihexoxy-1,4-dihydroanthracene
CID 139881183
9,10-diheptoxy-1,4-dihydroanthracene
CID 153323236
2-decoxy-1,3-dimethylbenzene
CID 83057478
1,4-didodecoxynaphthalene
CID 21304164
1,2,3,4-tetrapentoxytriphenylene
CID 172779931
9,10-bis(3-hexylsulfanylpropoxy)anthracene
CID 139901998
2-chloro-9,10-dioctoxyanthracene
CID 135239618

Frequently Asked Questions

What is the IUPAC name of 1,4-diheptoxy-2,3-dimethylnaphthalene?
The IUPAC name of 1,4-diheptoxy-2,3-dimethylnaphthalene (CID 153323338) is 1,4-diheptoxy-2,3-dimethylnaphthalene.
What is the SMILES notation for 1,4-diheptoxy-2,3-dimethylnaphthalene?
The canonical SMILES for 1,4-diheptoxy-2,3-dimethylnaphthalene is CCCCCCCOc1c(C)c(C)c(OCCCCCCC)c2ccccc12.
What is the InChIKey of 1,4-diheptoxy-2,3-dimethylnaphthalene?
The InChIKey is QOJPJPNVPWNNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-5-7-9-11-15-19-27-25-21(3)22(4)26(24-18-14-13-17-23(24)25)28-20-16-12-10-8-6-2/h13-14,17-18H,5-12,15-16,19-20H2,1-4H3.
What are the key properties of 1,4-diheptoxy-2,3-dimethylnaphthalene?
1,4-diheptoxy-2,3-dimethylnaphthalene has a molecular weight of 384.60 g/mol, XLogP of 8.16, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diheptoxy-2,3-dimethylnaphthalene is sourced from PubChem (CID 153323338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).