5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol

C37H44O2 — CID 135247884

IUPAC5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol
SMILESC=C(CO)CCCc1cc(CCCC(=C)CO)c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2c1
InChIInChI=1S/C37H44O2/c1-4-5-6-11-29-14-15-32-23-33(17-16-31(32)20-29)34-18-19-37-35(13-8-10-28(3)26-39)21-30(22-36(37)24-34)12-7-9-27(2)25-38/h14-24,38-39H,2-13,25-26H2,1H3
InChIKeyFYAUHSLTVLEBTB-UHFFFAOYSA-N
MW520.76 g/mol
LogP9.14
Rot. Bonds15

About 5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol

5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol (PubChem CID 135247884) has the molecular formula C37H44O2 and a molecular weight of 520.76 g/mol. Its IUPAC name is 5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol.

Molecular Properties

Compound Name5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol
PubChem CID135247884
Molecular FormulaC37H44O2
Molecular Weight520.76 g/mol
Exact Mass520.33
IUPAC Name5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol
SMILESC=C(CO)CCCc1cc(CCCC(=C)CO)c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2c1
InChIInChI=1S/C37H44O2/c1-4-5-6-11-29-14-15-32-23-33(17-16-31(32)20-29)34-18-19-37-35(13-8-10-28(3)26-39)21-30(22-36(37)24-34)12-7-9-27(2)25-38/h14-24,38-39H,2-13,25-26H2,1H3
InChIKeyFYAUHSLTVLEBTB-UHFFFAOYSA-N
XLogP9.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(6-hexylnaphthalen-2-yl)phenyl]phenyl]methanamine
CID 150718553
2-but-3-enyl-6-(4-pentylphenyl)naphthalene
CID 139860505
4,7-dipentylnaphthalene-2-sulfonic acid
CID 101323953
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450
4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
CID 139457380
N,N-dimethyl-3-[4-(6-pentylnaphthalen-2-yl)phenyl]propan-1-amine
CID 145234947
2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193926
sodium 5,7-dipentylnaphthalene-2-sulfonate
CID 101325010
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 163755739
1,2-dimethyl-4-(4-methylidenedodecyl)benzene
CID 123685669

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol?
The IUPAC name of 5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol (CID 135247884) is 5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol.
What is the SMILES notation for 5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol?
The canonical SMILES for 5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol is C=C(CO)CCCc1cc(CCCC(=C)CO)c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2c1.
What is the InChIKey of 5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol?
The InChIKey is FYAUHSLTVLEBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O2/c1-4-5-6-11-29-14-15-32-23-33(17-16-31(32)20-29)34-18-19-37-35(13-8-10-28(3)26-39)21-30(22-36(37)24-34)12-7-9-27(2)25-38/h14-24,38-39H,2-13,25-26H2,1H3.
What are the key properties of 5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol?
5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol has a molecular weight of 520.76 g/mol, XLogP of 9.14, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(hydroxymethyl)pent-4-enyl]-7-(6-pentylnaphthalen-2-yl)naphthalen-2-yl]-2-methylidenepentan-1-ol is sourced from PubChem (CID 135247884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).