1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene

C27H40O3 — CID 14418859

IUPAC1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(O[C@H](C)COCCCC)cc2)cc1
InChIInChI=1S/C27H40O3/c1-4-6-8-9-10-11-21-29-26-16-12-24(13-17-26)25-14-18-27(19-15-25)30-23(3)22-28-20-7-5-2/h12-19,23H,4-11,20-22H2,1-3H3/t23-/m1/s1
InChIKeyNNMOXCZRKVTRQW-HSZRJFAPSA-N
MW412.61 g/mol
LogP7.68
Rot. Bonds16

About 1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene

1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene (PubChem CID 14418859) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene.

Molecular Properties

Compound Name1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene
PubChem CID14418859
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(O[C@H](C)COCCCC)cc2)cc1
InChIInChI=1S/C27H40O3/c1-4-6-8-9-10-11-21-29-26-16-12-24(13-17-26)25-14-18-27(19-15-25)30-23(3)22-28-20-7-5-2/h12-19,23H,4-11,20-22H2,1-3H3/t23-/m1/s1
InChIKeyNNMOXCZRKVTRQW-HSZRJFAPSA-N
XLogP7.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-nonoxypropan-2-yloxybenzene
CID 154296421
1-butan-2-yloxy-4-decoxybenzene
CID 14833183
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
CID 162476664
1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
CID 162476675
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
4-[(2R)-1-butoxypropan-2-yl]oxyphenol
CID 14418920
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene?
The IUPAC name of 1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene (CID 14418859) is 1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene.
What is the SMILES notation for 1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene?
The canonical SMILES for 1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene is CCCCCCCCOc1ccc(-c2ccc(O[C@H](C)COCCCC)cc2)cc1.
What is the InChIKey of 1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene?
The InChIKey is NNMOXCZRKVTRQW-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H40O3/c1-4-6-8-9-10-11-21-29-26-16-12-24(13-17-26)25-14-18-27(19-15-25)30-23(3)22-28-20-7-5-2/h12-19,23H,4-11,20-22H2,1-3H3/t23-/m1/s1.
What are the key properties of 1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene?
1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene has a molecular weight of 412.61 g/mol, XLogP of 7.68, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene is sourced from PubChem (CID 14418859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).