2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde

C43H70O3 — CID 118916470

IUPAC2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOc1ccc(OCCCCCCCC/C=C\C/C=C\CCCCC)c(C=O)c1
InChIInChI=1S/C43H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-42-35-36-43(41(39-42)40-44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,39-40H,3-10,15-16,21-34,37-38H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyUXUHWHSAPUUDRY-MAZCIEHSSA-N
MW635.03 g/mol
LogP13.88
Rot. Bonds33

About 2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde

2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde (PubChem CID 118916470) has the molecular formula C43H70O3 and a molecular weight of 635.03 g/mol. Its IUPAC name is 2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde.

Molecular Properties

Compound Name2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde
PubChem CID118916470
Molecular FormulaC43H70O3
Molecular Weight635.03 g/mol
Exact Mass634.53
IUPAC Name2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOc1ccc(OCCCCCCCC/C=C\C/C=C\CCCCC)c(C=O)c1
InChIInChI=1S/C43H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-42-35-36-43(41(39-42)40-44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,39-40H,3-10,15-16,21-34,37-38H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyUXUHWHSAPUUDRY-MAZCIEHSSA-N
XLogP13.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.03
LogP ≤ 513.88
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-undecoxybenzaldehyde
CID 15617492
2-ethenyl-1,4-di(tetradecoxy)benzene
CID 102407771
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
2,4-difluoro-1-octadec-9-enoxybenzene
CID 173351130
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679
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
4-butoxy-2-ethylbenzaldehyde
CID 89039391
[2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate
CID 118916455
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde?
The IUPAC name of 2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde (CID 118916470) is 2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde.
What is the SMILES notation for 2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde?
The canonical SMILES for 2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde is CCCCC/C=C\C/C=C\CCCCCCCCOc1ccc(OCCCCCCCC/C=C\C/C=C\CCCCC)c(C=O)c1.
What is the InChIKey of 2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde?
The InChIKey is UXUHWHSAPUUDRY-MAZCIEHSSA-N. The full InChI is InChI=1S/C43H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-42-35-36-43(41(39-42)40-44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,39-40H,3-10,15-16,21-34,37-38H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde?
2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde has a molecular weight of 635.03 g/mol, XLogP of 13.88, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde is sourced from PubChem (CID 118916470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).