[(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene

C30H46O2 — CID 167001988

IUPAC[(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene
SMILESCC(C)C(C)[C@H](COCCCCCCOC[C@H](c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C30H46O2/c1-24(2)26(5)30(28-18-12-9-13-19-28)23-32-21-15-7-6-14-20-31-22-29(25(3)4)27-16-10-8-11-17-27/h8-13,16-19,24-26,29-30H,6-7,14-15,20-23H2,1-5H3/t26?,29-,30-/m0/s1
InChIKeyYDAVXLCHXUUQEM-OGCBTBFQSA-N
MW438.70 g/mol
LogP8.10
Rot. Bonds16

About [(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene

[(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene (PubChem CID 167001988) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is [(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene.

Molecular Properties

Compound Name[(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene
PubChem CID167001988
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name[(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene
SMILESCC(C)C(C)[C@H](COCCCCCCOC[C@H](c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C30H46O2/c1-24(2)26(5)30(28-18-12-9-13-19-28)23-32-21-15-7-6-14-20-31-22-29(25(3)4)27-16-10-8-11-17-27/h8-13,16-19,24-26,29-30H,6-7,14-15,20-23H2,1-5H3/t26?,29-,30-/m0/s1
InChIKeyYDAVXLCHXUUQEM-OGCBTBFQSA-N
XLogP8.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-3-methylbutan-2-yl)benzene
CID 67083909
(1-methoxy-3-methylbutan-2-yl)benzene
CID 20593836
[(2S)-1-[4-[(2S)-3,3-dimethyl-2-phenylbutoxy]butoxy]-3,3-dimethylbutan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;sulfane
CID 159864893
1-octoxypropan-2-ylbenzene
CID 77473849
[(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane
CID 159274062
[(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene
CID 118371685
3-methyl-N-[2-(2-methylpropoxy)ethyl]-2-phenylbutan-1-amine
CID 107876435
2-pentoxy-1-phenylethanamine
CID 43275081
N-ethyl-2-heptoxy-1-phenylethanamine
CID 63475443
1-nonoxypropan-2-yloxybenzene
CID 154296421
(2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide
CID 122660055
5-[2,2-di(propan-2-yloxy)ethoxy]pentoxybenzene
CID 23282412

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene?
The IUPAC name of [(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene (CID 167001988) is [(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene.
What is the SMILES notation for [(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene?
The canonical SMILES for [(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene is CC(C)C(C)[C@H](COCCCCCCOC[C@H](c1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of [(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene?
The InChIKey is YDAVXLCHXUUQEM-OGCBTBFQSA-N. The full InChI is InChI=1S/C30H46O2/c1-24(2)26(5)30(28-18-12-9-13-19-28)23-32-21-15-7-6-14-20-31-22-29(25(3)4)27-16-10-8-11-17-27/h8-13,16-19,24-26,29-30H,6-7,14-15,20-23H2,1-5H3/t26?,29-,30-/m0/s1.
What are the key properties of [(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene?
[(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene has a molecular weight of 438.70 g/mol, XLogP of 8.10, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene is sourced from PubChem (CID 167001988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).