[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol

C27H40O4 — CID 118229822

IUPAC[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol
SMILESOCc1ccc(OCCCCCCCCCCCCCOc2ccc(CO)cc2)cc1
InChIInChI=1S/C27H40O4/c28-22-24-12-16-26(17-13-24)30-20-10-8-6-4-2-1-3-5-7-9-11-21-31-27-18-14-25(23-29)15-19-27/h12-19,28-29H,1-11,20-23H2
InChIKeyNCYRWONFJDAZMT-UHFFFAOYSA-N
MW428.61 g/mol
LogP6.42
Rot. Bonds18

About [4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol

[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol (PubChem CID 118229822) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol.

Molecular Properties

Compound Name[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol
PubChem CID118229822
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol
SMILESOCc1ccc(OCCCCCCCCCCCCCOc2ccc(CO)cc2)cc1
InChIInChI=1S/C27H40O4/c28-22-24-12-16-26(17-13-24)30-20-10-8-6-4-2-1-3-5-7-9-11-21-31-27-18-14-25(23-29)15-19-27/h12-19,28-29H,1-11,20-23H2
InChIKeyNCYRWONFJDAZMT-UHFFFAOYSA-N
XLogP6.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[9-[4-(hydroxymethyl)phenoxy]nonoxy]phenyl]methanol
CID 102040147
[4-(3-aminopropoxy)phenyl]methanol;hydrochloride
CID 118916202
[4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol
CID 177328323
8-[4-(aminomethyl)phenoxy]octan-1-ol
CID 71278332
[4-[2-[4-(2-aminoethyl)phenoxy]ethoxy]phenyl]methanol
CID 61229719
[4-(fluoromethoxy)phenyl]methanol
CID 54255227
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
[4-[(Z)-4-[4-(hydroxymethyl)phenoxy]but-2-enoxy]phenyl]methanol
CID 19261739
5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione
CID 139225495
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
6-[[4-(2-hydroxyethoxy)phenyl]methoxy]hexan-1-ol
CID 126733127

Frequently Asked Questions

What is the IUPAC name of [4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol?
The IUPAC name of [4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol (CID 118229822) is [4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol.
What is the SMILES notation for [4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol?
The canonical SMILES for [4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol is OCc1ccc(OCCCCCCCCCCCCCOc2ccc(CO)cc2)cc1.
What is the InChIKey of [4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol?
The InChIKey is NCYRWONFJDAZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c28-22-24-12-16-26(17-13-24)30-20-10-8-6-4-2-1-3-5-7-9-11-21-31-27-18-14-25(23-29)15-19-27/h12-19,28-29H,1-11,20-23H2.
What are the key properties of [4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol?
[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol has a molecular weight of 428.61 g/mol, XLogP of 6.42, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol is sourced from PubChem (CID 118229822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).