3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol

C28H52O2 — CID 59229433

IUPAC3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCOC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)CCC
InChIInChI=1S/C28H52O2/c1-7-9-10-11-12-13-20-30-28-25(6)24(5)27(29)21-26(28)19-18-23(4)17-14-16-22(3)15-8-2/h21-24,27,29H,7-20H2,1-6H3
InChIKeyQLISHDPVZWKXOQ-UHFFFAOYSA-N
MW420.72 g/mol
LogP8.60
Rot. Bonds17

About 3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol

3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol (PubChem CID 59229433) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is 3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
PubChem CID59229433
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCOC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)CCC
InChIInChI=1S/C28H52O2/c1-7-9-10-11-12-13-20-30-28-25(6)24(5)27(29)21-26(28)19-18-23(4)17-14-16-22(3)15-8-2/h21-24,27,29H,7-20H2,1-6H3
InChIKeyQLISHDPVZWKXOQ-UHFFFAOYSA-N
XLogP8.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?
The IUPAC name of 3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol (CID 59229433) is 3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for 3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol is CCCCCCCCOC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)CCC.
What is the InChIKey of 3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?
The InChIKey is QLISHDPVZWKXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O2/c1-7-9-10-11-12-13-20-30-28-25(6)24(5)27(29)21-26(28)19-18-23(4)17-14-16-22(3)15-8-2/h21-24,27,29H,7-20H2,1-6H3.
What are the key properties of 3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?
3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol has a molecular weight of 420.72 g/mol, XLogP of 8.60, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 59229433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).