1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene

C31H55ClO2 — CID 58972231

IUPAC1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(OC)c(CCC(C)(Cl)CCCC(C)CCCC(C)CCCC(C)C)c1C
InChIInChI=1S/C31H55ClO2/c1-22(2)14-11-15-23(3)16-12-17-24(4)18-13-20-31(8,32)21-19-28-27(7)29(33-9)25(5)26(6)30(28)34-10/h22-24H,11-21H2,1-10H3
InChIKeyXMTSRHNFHPALET-UHFFFAOYSA-N
MW495.23 g/mol
LogP10.00
Rot. Bonds17

About 1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene

1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene (PubChem CID 58972231) has the molecular formula C31H55ClO2 and a molecular weight of 495.23 g/mol. Its IUPAC name is 1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene.

Molecular Properties

Compound Name1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
PubChem CID58972231
Molecular FormulaC31H55ClO2
Molecular Weight495.23 g/mol
Exact Mass494.39
IUPAC Name1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(OC)c(CCC(C)(Cl)CCCC(C)CCCC(C)CCCC(C)C)c1C
InChIInChI=1S/C31H55ClO2/c1-22(2)14-11-15-23(3)16-12-17-24(4)18-13-20-31(8,32)21-19-28-27(7)29(33-9)25(5)26(6)30(28)34-10/h22-24H,11-21H2,1-10H3
InChIKeyXMTSRHNFHPALET-UHFFFAOYSA-N
XLogP10.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.23
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-methylbutane-1,2-diol
CID 13100532
2,3-dimethoxy-5-methyl-6-[(3S,7R)-3,7,11-trimethyldodecyl]benzene-1,4-diol
CID 166174537
2,3-dimethoxy-5-methyl-6-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]benzene-1,4-diol
CID 162639750
2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol
CID 42626984
(2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol
CID 102427474
4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2,2-dimethylbutanal
CID 134990490
methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate
CID 14631362
2,2-dimethoxy-6,10,14-trimethylpentadecane
CID 118520250
(7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol
CID 158730272
(E,1R,7R,11R)-1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-ol
CID 146501240
4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid
CID 139375028
14-methoxy-2,6,10,14-tetramethylhexadecane
CID 91173941

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
The IUPAC name of 1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene (CID 58972231) is 1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene.
What is the SMILES notation for 1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
The canonical SMILES for 1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene is COc1c(C)c(C)c(OC)c(CCC(C)(Cl)CCCC(C)CCCC(C)CCCC(C)C)c1C.
What is the InChIKey of 1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
The InChIKey is XMTSRHNFHPALET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55ClO2/c1-22(2)14-11-15-23(3)16-12-17-24(4)18-13-20-31(8,32)21-19-28-27(7)29(33-9)25(5)26(6)30(28)34-10/h22-24H,11-21H2,1-10H3.
What are the key properties of 1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene has a molecular weight of 495.23 g/mol, XLogP of 10.00, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene is sourced from PubChem (CID 58972231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).