1,5-diheptoxynaphthalene-2,6-dicarbaldehyde

C26H36O4 — CID 102384866

IUPAC1,5-diheptoxynaphthalene-2,6-dicarbaldehyde
SMILESCCCCCCCOc1c(C=O)ccc2c(OCCCCCCC)c(C=O)ccc12
InChIInChI=1S/C26H36O4/c1-3-5-7-9-11-17-29-25-21(19-27)13-16-24-23(25)15-14-22(20-28)26(24)30-18-12-10-8-6-4-2/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyLGPLTHSJKCVYQM-UHFFFAOYSA-N
MW412.57 g/mol
LogP7.16
Rot. Bonds16

About 1,5-diheptoxynaphthalene-2,6-dicarbaldehyde

1,5-diheptoxynaphthalene-2,6-dicarbaldehyde (PubChem CID 102384866) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1,5-diheptoxynaphthalene-2,6-dicarbaldehyde.

Molecular Properties

Compound Name1,5-diheptoxynaphthalene-2,6-dicarbaldehyde
PubChem CID102384866
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name1,5-diheptoxynaphthalene-2,6-dicarbaldehyde
SMILESCCCCCCCOc1c(C=O)ccc2c(OCCCCCCC)c(C=O)ccc12
InChIInChI=1S/C26H36O4/c1-3-5-7-9-11-17-29-25-21(19-27)13-16-24-23(25)15-14-22(20-28)26(24)30-18-12-10-8-6-4-2/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyLGPLTHSJKCVYQM-UHFFFAOYSA-N
XLogP7.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
2-methoxy-3-pentoxybenzaldehyde
CID 82161467
4-butoxy-1-methylindole-5-carbaldehyde
CID 89426925
3-(2-methylpropyl)-2-pentoxybenzaldehyde
CID 174897838
9,10-dioctoxyanthracene
CID 21304201
3,5-difluoro-2-hexoxybenzaldehyde
CID 91657786
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387
3-bromo-2-butoxybenzaldehyde
CID 61390829
4-(2-dodecoxyethoxy)-2-hydroxybenzaldehyde
CID 10291540
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
3,4,5-trihexoxybenzaldehyde
CID 15316903
1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene
CID 102067146

Frequently Asked Questions

What is the IUPAC name of 1,5-diheptoxynaphthalene-2,6-dicarbaldehyde?
The IUPAC name of 1,5-diheptoxynaphthalene-2,6-dicarbaldehyde (CID 102384866) is 1,5-diheptoxynaphthalene-2,6-dicarbaldehyde.
What is the SMILES notation for 1,5-diheptoxynaphthalene-2,6-dicarbaldehyde?
The canonical SMILES for 1,5-diheptoxynaphthalene-2,6-dicarbaldehyde is CCCCCCCOc1c(C=O)ccc2c(OCCCCCCC)c(C=O)ccc12.
What is the InChIKey of 1,5-diheptoxynaphthalene-2,6-dicarbaldehyde?
The InChIKey is LGPLTHSJKCVYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-3-5-7-9-11-17-29-25-21(19-27)13-16-24-23(25)15-14-22(20-28)26(24)30-18-12-10-8-6-4-2/h13-16,19-20H,3-12,17-18H2,1-2H3.
What are the key properties of 1,5-diheptoxynaphthalene-2,6-dicarbaldehyde?
1,5-diheptoxynaphthalene-2,6-dicarbaldehyde has a molecular weight of 412.57 g/mol, XLogP of 7.16, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diheptoxynaphthalene-2,6-dicarbaldehyde is sourced from PubChem (CID 102384866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).