[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol

C38H62O6 — CID 71341806

IUPAC[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
SMILESCCCCCCOc1ccc(CO)cc1OCCCCCCCCCCCCOc1cc(CO)ccc1OCCCCCC
InChIInChI=1S/C38H62O6/c1-3-5-7-17-25-41-35-23-21-33(31-39)29-37(35)43-27-19-15-13-11-9-10-12-14-16-20-28-44-38-30-34(32-40)22-24-36(38)42-26-18-8-6-4-2/h21-24,29-30,39-40H,3-20,25-28,31-32H2,1-2H3
InChIKeyBCSOTAUGQOXBKC-UHFFFAOYSA-N
MW614.91 g/mol
LogP9.95
Rot. Bonds29

About [4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol

[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol (PubChem CID 71341806) has the molecular formula C38H62O6 and a molecular weight of 614.91 g/mol. Its IUPAC name is [4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol.

Molecular Properties

Compound Name[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
PubChem CID71341806
Molecular FormulaC38H62O6
Molecular Weight614.91 g/mol
Exact Mass614.45
IUPAC Name[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
SMILESCCCCCCOc1ccc(CO)cc1OCCCCCCCCCCCCOc1cc(CO)ccc1OCCCCCC
InChIInChI=1S/C38H62O6/c1-3-5-7-17-25-41-35-23-21-33(31-39)29-37(35)43-27-19-15-13-11-9-10-12-14-16-20-28-44-38-30-34(32-40)22-24-36(38)42-26-18-8-6-4-2/h21-24,29-30,39-40H,3-20,25-28,31-32H2,1-2H3
InChIKeyBCSOTAUGQOXBKC-UHFFFAOYSA-N
XLogP9.95
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,4-di(nonoxy)phenyl]methanol
CID 143615493
(3-hexoxy-4-methoxyphenyl)methanol
CID 29006684
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
3-(3,4-didecoxyphenyl)propan-1-amine
CID 170867431
4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
CID 43129653
[4-ethoxy-3-(3-methoxypropoxy)phenyl]methanol
CID 143066572
[4-(2-butoxyethoxy)-3-methoxyphenyl]methanol
CID 61035977
methyl 2-(3,4-dioctoxyphenyl)acetate
CID 22938281
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889

Frequently Asked Questions

What is the IUPAC name of [4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol?
The IUPAC name of [4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol (CID 71341806) is [4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol.
What is the SMILES notation for [4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol?
The canonical SMILES for [4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol is CCCCCCOc1ccc(CO)cc1OCCCCCCCCCCCCOc1cc(CO)ccc1OCCCCCC.
What is the InChIKey of [4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol?
The InChIKey is BCSOTAUGQOXBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O6/c1-3-5-7-17-25-41-35-23-21-33(31-39)29-37(35)43-27-19-15-13-11-9-10-12-14-16-20-28-44-38-30-34(32-40)22-24-36(38)42-26-18-8-6-4-2/h21-24,29-30,39-40H,3-20,25-28,31-32H2,1-2H3.
What are the key properties of [4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol?
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol has a molecular weight of 614.91 g/mol, XLogP of 9.95, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol is sourced from PubChem (CID 71341806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).