1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene

C23H38O2 — CID 170456930

IUPAC1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene
SMILESCCCCCc1cc(OC)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c(OC)c1
InChIInChI=1S/C23H38O2/c1-7-8-9-10-18-14-21(24-5)23(22(15-18)25-6)20-13-17(4)11-12-19(20)16(2)3/h14-17,19-20H,7-13H2,1-6H3/t17-,19-,20+/m0/s1
InChIKeyVVEUZEGWGZRVIG-YSIASYRMSA-N
MW346.56 g/mol
LogP6.61
Rot. Bonds8

About 1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene

1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene (PubChem CID 170456930) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene.

Molecular Properties

Compound Name1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene
PubChem CID170456930
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene
SMILESCCCCCc1cc(OC)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c(OC)c1
InChIInChI=1S/C23H38O2/c1-7-8-9-10-18-14-21(24-5)23(22(15-18)25-6)20-13-17(4)11-12-19(20)16(2)3/h14-17,19-20H,7-13H2,1-6H3/t17-,19-,20+/m0/s1
InChIKeyVVEUZEGWGZRVIG-YSIASYRMSA-N
XLogP6.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.61
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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol
CID 172869068
4-[2,4-dihydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-6-pentylphenyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 172869952
4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 170456936
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870027
2-O-[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870025
5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol
CID 168900277
1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene
CID 22142101
3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenol
CID 172869989
2-(5-methyl-2-propan-2-ylcyclohexyl)-5-(3,3,3-trifluoropropyl)benzene-1,3-diol
CID 171490572
2-O-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate;2-O-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172869975
2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 171490597
2,6-dimethoxy-4-pentylphenol
CID 22625510

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene?
The IUPAC name of 1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene (CID 170456930) is 1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene.
What is the SMILES notation for 1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene?
The canonical SMILES for 1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene is CCCCCc1cc(OC)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c(OC)c1.
What is the InChIKey of 1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene?
The InChIKey is VVEUZEGWGZRVIG-YSIASYRMSA-N. The full InChI is InChI=1S/C23H38O2/c1-7-8-9-10-18-14-21(24-5)23(22(15-18)25-6)20-13-17(4)11-12-19(20)16(2)3/h14-17,19-20H,7-13H2,1-6H3/t17-,19-,20+/m0/s1.
What are the key properties of 1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene?
1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene has a molecular weight of 346.56 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene is sourced from PubChem (CID 170456930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).