[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol

C38H50O4 — CID 122402646

IUPAC[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
SMILESCCCCCCCCOc1c(CO)cc2ccccc2c1-c1c(OCCCCCCCC)c(CO)cc2ccccc12
InChIInChI=1S/C38H50O4/c1-3-5-7-9-11-17-23-41-37-31(27-39)25-29-19-13-15-21-33(29)35(37)36-34-22-16-14-20-30(34)26-32(28-40)38(36)42-24-18-12-10-8-6-4-2/h13-16,19-22,25-26,39-40H,3-12,17-18,23-24,27-28H2,1-2H3
InChIKeyYVULLKVXJPATRX-UHFFFAOYSA-N
MW570.81 g/mol
LogP10.12
Rot. Bonds19

About [4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol

[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol (PubChem CID 122402646) has the molecular formula C38H50O4 and a molecular weight of 570.81 g/mol. Its IUPAC name is [4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
PubChem CID122402646
Molecular FormulaC38H50O4
Molecular Weight570.81 g/mol
Exact Mass570.37
IUPAC Name[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
SMILESCCCCCCCCOc1c(CO)cc2ccccc2c1-c1c(OCCCCCCCC)c(CO)cc2ccccc12
InChIInChI=1S/C38H50O4/c1-3-5-7-9-11-17-23-41-37-31(27-39)25-29-19-13-15-21-33(29)35(37)36-34-22-16-14-20-30(34)26-32(28-40)38(36)42-24-18-12-10-8-6-4-2/h13-16,19-22,25-26,39-40H,3-12,17-18,23-24,27-28H2,1-2H3
InChIKeyYVULLKVXJPATRX-UHFFFAOYSA-N
XLogP10.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 510.12
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

9,10-dioctoxyanthracene
CID 21304201
4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 177405300
(2-octoxyphenyl)methanol
CID 43128604
(2-decoxy-3-methylphenyl)methanol
CID 115956202
3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 10887045
(3-fluoro-2-heptoxyphenyl)methanol
CID 112612964
(3-chloro-2-octoxyphenyl)methanol
CID 112612718
(3,5-difluoro-2-hexoxyphenyl)methanol
CID 91658009
3-ethenyl-2-pentoxy-1-(2-pentoxynaphthalen-1-yl)naphthalene
CID 122395974
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
(3-methoxy-2-nonoxyphenyl)methanol
CID 43471510
9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene
CID 132531033

Frequently Asked Questions

What is the IUPAC name of [4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol?
The IUPAC name of [4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol (CID 122402646) is [4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol.
What is the SMILES notation for [4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol?
The canonical SMILES for [4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol is CCCCCCCCOc1c(CO)cc2ccccc2c1-c1c(OCCCCCCCC)c(CO)cc2ccccc12.
What is the InChIKey of [4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol?
The InChIKey is YVULLKVXJPATRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O4/c1-3-5-7-9-11-17-23-41-37-31(27-39)25-29-19-13-15-21-33(29)35(37)36-34-22-16-14-20-30(34)26-32(28-40)38(36)42-24-18-12-10-8-6-4-2/h13-16,19-22,25-26,39-40H,3-12,17-18,23-24,27-28H2,1-2H3.
What are the key properties of [4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol?
[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol has a molecular weight of 570.81 g/mol, XLogP of 10.12, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol is sourced from PubChem (CID 122402646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).