[3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol

C30H56O4S — CID 102048537

IUPAC[3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol
SMILESCCCCCCCCCCCCOc1c(CO)sc(CO)c1OCCCCCCCCCCCC
InChIInChI=1S/C30H56O4S/c1-3-5-7-9-11-13-15-17-19-21-23-33-29-27(25-31)35-28(26-32)30(29)34-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-26H2,1-2H3
InChIKeyWDGWRSXWXVRCST-UHFFFAOYSA-N
MW512.84 g/mol
LogP9.33
Rot. Bonds26

About [3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol

[3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol (PubChem CID 102048537) has the molecular formula C30H56O4S and a molecular weight of 512.84 g/mol. Its IUPAC name is [3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol.

Molecular Properties

Compound Name[3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol
PubChem CID102048537
Molecular FormulaC30H56O4S
Molecular Weight512.84 g/mol
Exact Mass512.39
IUPAC Name[3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol
SMILESCCCCCCCCCCCCOc1c(CO)sc(CO)c1OCCCCCCCCCCCC
InChIInChI=1S/C30H56O4S/c1-3-5-7-9-11-13-15-17-19-21-23-33-29-27(25-31)35-28(26-32)30(29)34-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-26H2,1-2H3
InChIKeyWDGWRSXWXVRCST-UHFFFAOYSA-N
XLogP9.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2-decoxy-3-methylphenyl)methanol
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9,10-dioctoxyanthracene
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CID 58849581
(3-fluoro-2-heptoxyphenyl)methanol
CID 112612964
(3-chloro-2-octoxyphenyl)methanol
CID 112612718
(3,5-difluoro-2-hexoxyphenyl)methanol
CID 91658009
2,3-dihexoxy-1,4-diiodobenzene
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3,6,7,10-tetrapentoxytriphenylene-2,11-diol
CID 10031566

Frequently Asked Questions

What is the IUPAC name of [3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol?
The IUPAC name of [3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol (CID 102048537) is [3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol.
What is the SMILES notation for [3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol?
The canonical SMILES for [3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol is CCCCCCCCCCCCOc1c(CO)sc(CO)c1OCCCCCCCCCCCC.
What is the InChIKey of [3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol?
The InChIKey is WDGWRSXWXVRCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O4S/c1-3-5-7-9-11-13-15-17-19-21-23-33-29-27(25-31)35-28(26-32)30(29)34-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-26H2,1-2H3.
What are the key properties of [3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol?
[3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol has a molecular weight of 512.84 g/mol, XLogP of 9.33, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol is sourced from PubChem (CID 102048537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).