1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane

C27H52O — CID 159115115

IUPAC1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane
SMILESC.CCCCCCCCOC1C(CCC(C)CCCC(C)C)=CC=C(C)C1C
InChIInChI=1S/C26H48O.CH4/c1-7-8-9-10-11-12-20-27-26-24(6)23(5)17-19-25(26)18-16-22(4)15-13-14-21(2)3;/h17,19,21-22,24,26H,7-16,18,20H2,1-6H3;1H4
InChIKeyKEZGNSNZQUYZEF-UHFFFAOYSA-N
MW392.71 g/mol
LogP9.13
Rot. Bonds15

About 1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane

1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane (PubChem CID 159115115) has the molecular formula C27H52O and a molecular weight of 392.71 g/mol. Its IUPAC name is 1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane.

Molecular Properties

Compound Name1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane
PubChem CID159115115
Molecular FormulaC27H52O
Molecular Weight392.71 g/mol
Exact Mass392.40
IUPAC Name1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane
SMILESC.CCCCCCCCOC1C(CCC(C)CCCC(C)C)=CC=C(C)C1C
InChIInChI=1S/C26H48O.CH4/c1-7-8-9-10-11-12-20-27-26-24(6)23(5)17-19-25(26)18-16-22(4)15-13-14-21(2)3;/h17,19,21-22,24,26H,7-16,18,20H2,1-6H3;1H4
InChIKeyKEZGNSNZQUYZEF-UHFFFAOYSA-N
XLogP9.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.71
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane with MolForge

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Related Compounds

(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 59271286
5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene
CID 59229420
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
CID 59271489
1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane
CID 159061731
2,6-dimethylicosane
CID 54262109
2,6-dimethyltriacontane
CID 526581
2,6,10-trimethyldocosane
CID 175986851
2,6-dimethyltridecane
CID 524061
2,8-dimethylhexacosane
CID 91748840
2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6-dimethylundecane
CID 28453

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane?
The IUPAC name of 1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane (CID 159115115) is 1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane.
What is the SMILES notation for 1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane?
The canonical SMILES for 1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane is C.CCCCCCCCOC1C(CCC(C)CCCC(C)C)=CC=C(C)C1C.
What is the InChIKey of 1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane?
The InChIKey is KEZGNSNZQUYZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O.CH4/c1-7-8-9-10-11-12-20-27-26-24(6)23(5)17-19-25(26)18-16-22(4)15-13-14-21(2)3;/h17,19,21-22,24,26H,7-16,18,20H2,1-6H3;1H4.
What are the key properties of 1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane?
1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane has a molecular weight of 392.71 g/mol, XLogP of 9.13, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane is sourced from PubChem (CID 159115115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).