5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene

C46H78O4 — CID 163048093

IUPAC5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1cc([C@H](C)CCCCCCCCCCCCCc2cccc(OC)c2OC)cc(OC)c1OC
InChIInChI=1S/C46H78O4/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-34-41-37-42(38-44(48-4)46(41)50-6)39(2)32-28-25-22-19-16-15-18-20-23-26-29-33-40-35-31-36-43(47-3)45(40)49-5/h31,35-39H,7-30,32-34H2,1-6H3/t39-/m1/s1
InChIKeyCTDDYVIJIJHKEJ-LDLOPFEMSA-N
MW695.13 g/mol
LogP14.38
Rot. Bonds33

About 5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene

5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene (PubChem CID 163048093) has the molecular formula C46H78O4 and a molecular weight of 695.13 g/mol. Its IUPAC name is 5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene.

Molecular Properties

Compound Name5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene
PubChem CID163048093
Molecular FormulaC46H78O4
Molecular Weight695.13 g/mol
Exact Mass694.59
IUPAC Name5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1cc([C@H](C)CCCCCCCCCCCCCc2cccc(OC)c2OC)cc(OC)c1OC
InChIInChI=1S/C46H78O4/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-34-41-37-42(38-44(48-4)46(41)50-6)39(2)32-28-25-22-19-16-15-18-20-23-26-29-33-40-35-31-36-43(47-3)45(40)49-5/h31,35-39H,7-30,32-34H2,1-6H3/t39-/m1/s1
InChIKeyCTDDYVIJIJHKEJ-LDLOPFEMSA-N
XLogP14.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.13
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene
CID 86127224
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
1-methoxy-2-tetradecylbenzene
CID 69169530
2-heptadecyl-6-methoxyphenol
CID 10713705
(1R)-1-(2,3-dimethoxyphenyl)octan-1-ol
CID 124562849
1-decan-2-yl-3-octylbenzene
CID 173491759
3-(2,3-dimethoxyphenyl)-N-methylpropan-1-amine
CID 54776109
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
2-decyl-6-methoxybenzoic acid
CID 20757679
1,2-dimethoxy-3-[4-(3-methoxyphenyl)butyl]benzene;methanol
CID 70089547
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
(3-hexyl-2,6-dimethoxyphenyl)boronic acid
CID 66930879

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene?
The IUPAC name of 5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene (CID 163048093) is 5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene.
What is the SMILES notation for 5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene?
The canonical SMILES for 5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene is CCCCCCCCCCCCCCCc1cc([C@H](C)CCCCCCCCCCCCCc2cccc(OC)c2OC)cc(OC)c1OC.
What is the InChIKey of 5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene?
The InChIKey is CTDDYVIJIJHKEJ-LDLOPFEMSA-N. The full InChI is InChI=1S/C46H78O4/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-34-41-37-42(38-44(48-4)46(41)50-6)39(2)32-28-25-22-19-16-15-18-20-23-26-29-33-40-35-31-36-43(47-3)45(40)49-5/h31,35-39H,7-30,32-34H2,1-6H3/t39-/m1/s1.
What are the key properties of 5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene?
5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene has a molecular weight of 695.13 g/mol, XLogP of 14.38, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene is sourced from PubChem (CID 163048093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).