4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol

C28H38O2 — CID 58598379

IUPAC4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
SMILESCCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CCC
InChIInChI=1S/C28H38O2/c1-7-16-27(30,17-8-2)18-15-23-11-12-24(19-21(23)5)28(9-3,10-4)25-13-14-26(29)22(6)20-25/h11-14,19-20,29-30H,7-10,16-17H2,1-6H3
InChIKeyUVYIEYXAKLTIBO-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.80
Rot. Bonds8

About 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol

4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol (PubChem CID 58598379) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
PubChem CID58598379
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
SMILESCCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CCC
InChIInChI=1S/C28H38O2/c1-7-16-27(30,17-8-2)18-15-23-11-12-24(19-21(23)5)28(9-3,10-4)25-13-14-26(29)22(6)20-25/h11-14,19-20,29-30H,7-10,16-17H2,1-6H3
InChIKeyUVYIEYXAKLTIBO-UHFFFAOYSA-N
XLogP6.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid
CID 143055103
ethane;4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenol
CID 142882643
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 58598602
4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenol
CID 71712304
4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 58598293
2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 11408642
4-[3-(4-methoxyphenyl)pentan-3-yl]-2-methylphenol
CID 58775978
4-[1,1-bis(4-hydroxy-3-methylphenyl)pentyl]-2-methylphenol
CID 139775367
4-[3-[4-(3-hydroxy-3-methylbut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 69334425
[6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate
CID 143106916
4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 58598513
4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 58598583

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The IUPAC name of 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol (CID 58598379) is 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol.
What is the SMILES notation for 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The canonical SMILES for 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol is CCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CCC.
What is the InChIKey of 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The InChIKey is UVYIEYXAKLTIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-7-16-27(30,17-8-2)18-15-23-11-12-24(19-21(23)5)28(9-3,10-4)25-13-14-26(29)22(6)20-25/h11-14,19-20,29-30H,7-10,16-17H2,1-6H3.
What are the key properties of 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol?
4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol has a molecular weight of 406.61 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol is sourced from PubChem (CID 58598379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).