3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol

C25H40O3 — CID 143231554

IUPAC3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol
SMILESCCCCCCC(C)(C)c1cc(O)cc(OC(C)(C)[C@H]2CC=C(CO)CC2)c1
InChIInChI=1S/C25H40O3/c1-6-7-8-9-14-24(2,3)21-15-22(27)17-23(16-21)28-25(4,5)20-12-10-19(18-26)11-13-20/h10,15-17,20,26-27H,6-9,11-14,18H2,1-5H3/t20-/m0/s1
InChIKeyUIRQPSGXTDLBRO-FQEVSTJZSA-N
MW388.59 g/mol
LogP6.52
Rot. Bonds10

About 3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol

3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol (PubChem CID 143231554) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol.

Molecular Properties

Compound Name3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol
PubChem CID143231554
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol
SMILESCCCCCCC(C)(C)c1cc(O)cc(OC(C)(C)[C@H]2CC=C(CO)CC2)c1
InChIInChI=1S/C25H40O3/c1-6-7-8-9-14-24(2,3)21-15-22(27)17-23(16-21)28-25(4,5)20-12-10-19(18-26)11-13-20/h10,15-17,20,26-27H,6-9,11-14,18H2,1-5H3/t20-/m0/s1
InChIKeyUIRQPSGXTDLBRO-FQEVSTJZSA-N
XLogP6.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene
CID 161151221
2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol
CID 56925871
N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
CID 42625284
(E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 163632477
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate
CID 56925537
5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
CID 100978630
N-(2-hydroxyethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
CID 42626166
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
4-[4-[2-(4-hydroxyphenyl)nonan-2-yl]cyclohexen-1-yl]phenol
CID 139944963
[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 10670215
(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate
CID 145498047

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol?
The IUPAC name of 3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol (CID 143231554) is 3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol.
What is the SMILES notation for 3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol?
The canonical SMILES for 3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol is CCCCCCC(C)(C)c1cc(O)cc(OC(C)(C)[C@H]2CC=C(CO)CC2)c1.
What is the InChIKey of 3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol?
The InChIKey is UIRQPSGXTDLBRO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H40O3/c1-6-7-8-9-14-24(2,3)21-15-22(27)17-23(16-21)28-25(4,5)20-12-10-19(18-26)11-13-20/h10,15-17,20,26-27H,6-9,11-14,18H2,1-5H3/t20-/m0/s1.
What are the key properties of 3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol?
3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol has a molecular weight of 388.59 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol is sourced from PubChem (CID 143231554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).