2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol

C38H70O4 — CID 142736441

IUPAC2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol
SMILESCCCCCCCCCCCCC(CO)(CO)Cc1ccc(CC(CO)(CO)CCCCCCCCCCCC)cc1
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-27-37(31-39,32-40)29-35-23-25-36(26-24-35)30-38(33-41,34-42)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,39-42H,3-22,27-34H2,1-2H3
InChIKeyJYUMPNZESCNNKR-UHFFFAOYSA-N
MW590.97 g/mol
LogP9.34
Rot. Bonds30

About 2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol

2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol (PubChem CID 142736441) has the molecular formula C38H70O4 and a molecular weight of 590.97 g/mol. Its IUPAC name is 2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol
PubChem CID142736441
Molecular FormulaC38H70O4
Molecular Weight590.97 g/mol
Exact Mass590.53
IUPAC Name2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol
SMILESCCCCCCCCCCCCC(CO)(CO)Cc1ccc(CC(CO)(CO)CCCCCCCCCCCC)cc1
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-27-37(31-39,32-40)29-35-23-25-36(26-24-35)30-38(33-41,34-42)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,39-42H,3-22,27-34H2,1-2H3
InChIKeyJYUMPNZESCNNKR-UHFFFAOYSA-N
XLogP9.34
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol
CID 140913600
2,2-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856
2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
CID 142452979
2,2-diethylundecylbenzene
CID 151975771
2-decyl-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
CID 87965517
2-pentyl-2-propylpropane-1,3-diol
CID 18188395
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-ol
CID 66060409
2-(aminomethyl)-2-tetradecylpropane-1,3-diol
CID 139977748
2-(2,3-dihydro-1H-inden-5-ylmethyl)-2-ethylhexan-1-ol
CID 66059336
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
8-hexyl-8-pentylhexadecane
CID 521602

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol?
The IUPAC name of 2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol (CID 142736441) is 2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol.
What is the SMILES notation for 2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol?
The canonical SMILES for 2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol is CCCCCCCCCCCCC(CO)(CO)Cc1ccc(CC(CO)(CO)CCCCCCCCCCCC)cc1.
What is the InChIKey of 2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol?
The InChIKey is JYUMPNZESCNNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-27-37(31-39,32-40)29-35-23-25-36(26-24-35)30-38(33-41,34-42)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,39-42H,3-22,27-34H2,1-2H3.
What are the key properties of 2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol?
2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol has a molecular weight of 590.97 g/mol, XLogP of 9.34, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol is sourced from PubChem (CID 142736441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).