5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol

C33H48O4 — CID 69333500

IUPAC5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol
SMILESCCC(O)(C=C(C)c1ccc(C(CC)(CC)c2ccc(OCC3COC(C)(C)O3)c(C)c2)cc1C)CC
InChIInChI=1S/C33H48O4/c1-10-32(34,11-2)20-25(7)29-16-14-26(18-23(29)5)33(12-3,13-4)27-15-17-30(24(6)19-27)35-21-28-22-36-31(8,9)37-28/h14-20,28,34H,10-13,21-22H2,1-9H3
InChIKeyXNVJTARRCSWJJB-UHFFFAOYSA-N
MW508.74 g/mol
LogP7.89
Rot. Bonds11

About 5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol

5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol (PubChem CID 69333500) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is 5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol.

Molecular Properties

Compound Name5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol
PubChem CID69333500
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Name5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol
SMILESCCC(O)(C=C(C)c1ccc(C(CC)(CC)c2ccc(OCC3COC(C)(C)O3)c(C)c2)cc1C)CC
InChIInChI=1S/C33H48O4/c1-10-32(34,11-2)20-25(7)29-16-14-26(18-23(29)5)33(12-3,13-4)27-15-17-30(24(6)19-27)35-21-28-22-36-31(8,9)37-28/h14-20,28,34H,10-13,21-22H2,1-9H3
InChIKeyXNVJTARRCSWJJB-UHFFFAOYSA-N
XLogP7.89
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol?
The IUPAC name of 5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol (CID 69333500) is 5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol.
What is the SMILES notation for 5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol?
The canonical SMILES for 5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol is CCC(O)(C=C(C)c1ccc(C(CC)(CC)c2ccc(OCC3COC(C)(C)O3)c(C)c2)cc1C)CC.
What is the InChIKey of 5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol?
The InChIKey is XNVJTARRCSWJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O4/c1-10-32(34,11-2)20-25(7)29-16-14-26(18-23(29)5)33(12-3,13-4)27-15-17-30(24(6)19-27)35-21-28-22-36-31(8,9)37-28/h14-20,28,34H,10-13,21-22H2,1-9H3.
What are the key properties of 5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol?
5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol has a molecular weight of 508.74 g/mol, XLogP of 7.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol is sourced from PubChem (CID 69333500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).