5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde

C23H31ClO4 — CID 164612354

IUPAC5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde
SMILESC=C(C)[C@@H](O)CC/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C23H31ClO4/c1-14(2)20(26)12-10-16(4)8-6-7-15(3)9-11-18-22(27)19(13-25)17(5)21(24)23(18)28/h8-9,13,20,26-28H,1,6-7,10-12H2,2-5H3/b15-9+,16-8+/t20-/m0/s1
InChIKeyXWTKITNQWMVMHM-ZCDMIVMPSA-N
MW406.95 g/mol
LogP5.80
Rot. Bonds10

About 5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde

5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde (PubChem CID 164612354) has the molecular formula C23H31ClO4 and a molecular weight of 406.95 g/mol. Its IUPAC name is 5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde
PubChem CID164612354
Molecular FormulaC23H31ClO4
Molecular Weight406.95 g/mol
Exact Mass406.19
IUPAC Name5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde
SMILESC=C(C)[C@@H](O)CC/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C23H31ClO4/c1-14(2)20(26)12-10-16(4)8-6-7-15(3)9-11-18-22(27)19(13-25)17(5)21(24)23(18)28/h8-9,13,20,26-28H,1,6-7,10-12H2,2-5H3/b15-9+,16-8+/t20-/m0/s1
InChIKeyXWTKITNQWMVMHM-ZCDMIVMPSA-N
XLogP5.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.95
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde (CID 164612354) is 5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde is C=C(C)[C@@H](O)CC/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O.
What is the InChIKey of 5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde?
The InChIKey is XWTKITNQWMVMHM-ZCDMIVMPSA-N. The full InChI is InChI=1S/C23H31ClO4/c1-14(2)20(26)12-10-16(4)8-6-7-15(3)9-11-18-22(27)19(13-25)17(5)21(24)23(18)28/h8-9,13,20,26-28H,1,6-7,10-12H2,2-5H3/b15-9+,16-8+/t20-/m0/s1.
What are the key properties of 5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde?
5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde has a molecular weight of 406.95 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde is sourced from PubChem (CID 164612354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).