3,4-di(tetradecoxy)benzaldehyde

C35H62O3 — CID 23127451

IUPAC3,4-di(tetradecoxy)benzaldehyde
SMILESCCCCCCCCCCCCCCOc1ccc(C=O)cc1OCCCCCCCCCCCCCC
InChIInChI=1S/C35H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-34-28-27-33(32-36)31-35(34)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26,29-30H2,1-2H3
InChIKeyLDRVIFLAXCLQTD-UHFFFAOYSA-N
MW530.88 g/mol
LogP11.66
Rot. Bonds29

About 3,4-di(tetradecoxy)benzaldehyde

3,4-di(tetradecoxy)benzaldehyde (PubChem CID 23127451) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is 3,4-di(tetradecoxy)benzaldehyde.

Molecular Properties

Compound Name3,4-di(tetradecoxy)benzaldehyde
PubChem CID23127451
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Name3,4-di(tetradecoxy)benzaldehyde
SMILESCCCCCCCCCCCCCCOc1ccc(C=O)cc1OCCCCCCCCCCCCCC
InChIInChI=1S/C35H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-34-28-27-33(32-36)31-35(34)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26,29-30H2,1-2H3
InChIKeyLDRVIFLAXCLQTD-UHFFFAOYSA-N
XLogP11.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-hydroxy-4-octoxybenzaldehyde
CID 59691799
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912
3,4,5-trihexoxybenzaldehyde
CID 15316903
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-butoxy-4-methylbenzaldehyde
CID 91636264
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
5-heptoxynaphthalene-2-carbaldehyde
CID 90037600
3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587

Frequently Asked Questions

What is the IUPAC name of 3,4-di(tetradecoxy)benzaldehyde?
The IUPAC name of 3,4-di(tetradecoxy)benzaldehyde (CID 23127451) is 3,4-di(tetradecoxy)benzaldehyde.
What is the SMILES notation for 3,4-di(tetradecoxy)benzaldehyde?
The canonical SMILES for 3,4-di(tetradecoxy)benzaldehyde is CCCCCCCCCCCCCCOc1ccc(C=O)cc1OCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-di(tetradecoxy)benzaldehyde?
The InChIKey is LDRVIFLAXCLQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-34-28-27-33(32-36)31-35(34)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26,29-30H2,1-2H3.
What are the key properties of 3,4-di(tetradecoxy)benzaldehyde?
3,4-di(tetradecoxy)benzaldehyde has a molecular weight of 530.88 g/mol, XLogP of 11.66, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(tetradecoxy)benzaldehyde is sourced from PubChem (CID 23127451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).