12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol

C30H54O4 — CID 150548684

IUPAC12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol
SMILESCCC(O)(O)CCCCCCCCCc1ccc(CCCCCCCCCC(O)(O)CC)cc1
InChIInChI=1S/C30H54O4/c1-3-29(31,32)25-17-13-9-5-7-11-15-19-27-21-23-28(24-22-27)20-16-12-8-6-10-14-18-26-30(33,34)4-2/h21-24,31-34H,3-20,25-26H2,1-2H3
InChIKeyIHKIALCURTVJDA-UHFFFAOYSA-N
MW478.76 g/mol
LogP7.20
Rot. Bonds22

About 12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol

12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol (PubChem CID 150548684) has the molecular formula C30H54O4 and a molecular weight of 478.76 g/mol. Its IUPAC name is 12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol.

Molecular Properties

Compound Name12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol
PubChem CID150548684
Molecular FormulaC30H54O4
Molecular Weight478.76 g/mol
Exact Mass478.40
IUPAC Name12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol
SMILESCCC(O)(O)CCCCCCCCCc1ccc(CCCCCCCCCC(O)(O)CC)cc1
InChIInChI=1S/C30H54O4/c1-3-29(31,32)25-17-13-9-5-7-11-15-19-27-21-23-28(24-22-27)20-16-12-8-6-10-14-18-26-30(33,34)4-2/h21-24,31-34H,3-20,25-26H2,1-2H3
InChIKeyIHKIALCURTVJDA-UHFFFAOYSA-N
XLogP7.20
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethylphenyl)-2-methylhexan-2-ol
CID 98014254
1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
nonane-3,3-diol
CID 22472104
9-(3,4-dichlorophenyl)-3-methylnonan-3-ol
CID 22760127
1-butyl-4-nonylbenzene
CID 59545302
7-(4-chlorophenyl)-2-hydroxy-2-methylheptanoic acid
CID 150559838
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
1-(6,6-dimethyloctyl)-4-methoxybenzene
CID 54371242
2-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]butyl]phenyl]propan-2-ol
CID 129085386
calcium;hydride;4-tetradecylphenol
CID 174582359
2-methyl-6-phenylhexan-2-ol
CID 12716611
calcium;hydride;4-octylphenol
CID 173256756

Frequently Asked Questions

What is the IUPAC name of 12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol?
The IUPAC name of 12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol (CID 150548684) is 12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol.
What is the SMILES notation for 12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol?
The canonical SMILES for 12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol is CCC(O)(O)CCCCCCCCCc1ccc(CCCCCCCCCC(O)(O)CC)cc1.
What is the InChIKey of 12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol?
The InChIKey is IHKIALCURTVJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O4/c1-3-29(31,32)25-17-13-9-5-7-11-15-19-27-21-23-28(24-22-27)20-16-12-8-6-10-14-18-26-30(33,34)4-2/h21-24,31-34H,3-20,25-26H2,1-2H3.
What are the key properties of 12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol?
12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol has a molecular weight of 478.76 g/mol, XLogP of 7.20, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol is sourced from PubChem (CID 150548684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).