1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene

C26H38O — CID 70615491

IUPAC1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene
SMILESCCCC(C)CCc1ccccc1Oc1ccccc1CCC(C)CCC
InChIInChI=1S/C26H38O/c1-5-11-21(3)17-19-23-13-7-9-15-25(23)27-26-16-10-8-14-24(26)20-18-22(4)12-6-2/h7-10,13-16,21-22H,5-6,11-12,17-20H2,1-4H3
InChIKeyUPPAJQLQSRFIFO-UHFFFAOYSA-N
MW366.59 g/mol
LogP8.22
Rot. Bonds12

About 1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene

1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene (PubChem CID 70615491) has the molecular formula C26H38O and a molecular weight of 366.59 g/mol. Its IUPAC name is 1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene.

Molecular Properties

Compound Name1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene
PubChem CID70615491
Molecular FormulaC26H38O
Molecular Weight366.59 g/mol
Exact Mass366.29
IUPAC Name1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene
SMILESCCCC(C)CCc1ccccc1Oc1ccccc1CCC(C)CCC
InChIInChI=1S/C26H38O/c1-5-11-21(3)17-19-23-13-7-9-15-25(23)27-26-16-10-8-14-24(26)20-18-22(4)12-6-2/h7-10,13-16,21-22H,5-6,11-12,17-20H2,1-4H3
InChIKeyUPPAJQLQSRFIFO-UHFFFAOYSA-N
XLogP8.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-[(3S)-3-methylhexyl]phenoxy]ethanol
CID 58242057
1-methoxy-2-[(3R)-3-methylpentyl]benzene
CID 142086575
2-[2-(2-methylpentoxy)phenyl]ethanamine
CID 62266954
4-(2-methoxyphenyl)-2-methyl-N-propylbutan-1-amine
CID 64664350
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
1-(bromomethyl)-2-[2-(bromomethyl)phenoxy]benzene;ethane
CID 91089449
1-(3-chlorobutyl)-2-ethoxybenzene
CID 64514219
1,2-dimethyl-3-(2-propylphenoxy)benzene
CID 173291845
(2S,4R)-2-ethyl-6-(2-methoxyphenyl)-4-methylhexan-1-amine
CID 150211200
2-[2-(2-methylpentoxy)phenyl]acetic acid
CID 80740774
1-(1-methoxyethoxy)-2-propylbenzene
CID 173377858

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene?
The IUPAC name of 1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene (CID 70615491) is 1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene.
What is the SMILES notation for 1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene?
The canonical SMILES for 1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene is CCCC(C)CCc1ccccc1Oc1ccccc1CCC(C)CCC.
What is the InChIKey of 1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene?
The InChIKey is UPPAJQLQSRFIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O/c1-5-11-21(3)17-19-23-13-7-9-15-25(23)27-26-16-10-8-14-24(26)20-18-22(4)12-6-2/h7-10,13-16,21-22H,5-6,11-12,17-20H2,1-4H3.
What are the key properties of 1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene?
1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene has a molecular weight of 366.59 g/mol, XLogP of 8.22, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylhexyl)-2-[2-(3-methylhexyl)phenoxy]benzene is sourced from PubChem (CID 70615491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).