1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene

C38H58O12 — CID 19757153

IUPAC1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene
SMILESCCCCC#CCCCc1c(OC)c(OCOC)c(CCCCCc2c(OC)c(OCOC)cc(OC)c2OCOC)c(OC)c1OCOC
InChIInChI=1S/C38H58O12/c1-10-11-12-13-14-15-17-21-29-35(45-8)38(50-27-42-5)30(36(46-9)37(29)49-26-41-4)22-19-16-18-20-28-33(44-7)32(47-24-39-2)23-31(43-6)34(28)48-25-40-3/h23H,10-12,15-22,24-27H2,1-9H3
InChIKeySNTHWLJTRIZNLC-UHFFFAOYSA-N
MW706.87 g/mol
LogP7.12
Rot. Bonds27

About 1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene

1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene (PubChem CID 19757153) has the molecular formula C38H58O12 and a molecular weight of 706.87 g/mol. Its IUPAC name is 1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene.

Molecular Properties

Compound Name1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene
PubChem CID19757153
Molecular FormulaC38H58O12
Molecular Weight706.87 g/mol
Exact Mass706.39
IUPAC Name1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene
SMILESCCCCC#CCCCc1c(OC)c(OCOC)c(CCCCCc2c(OC)c(OCOC)cc(OC)c2OCOC)c(OC)c1OCOC
InChIInChI=1S/C38H58O12/c1-10-11-12-13-14-15-17-21-29-35(45-8)38(50-27-42-5)30(36(46-9)37(29)49-26-41-4)22-19-16-18-20-28-33(44-7)32(47-24-39-2)23-31(43-6)34(28)48-25-40-3/h23H,10-12,15-22,24-27H2,1-9H3
InChIKeySNTHWLJTRIZNLC-UHFFFAOYSA-N
XLogP7.12
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene?
The IUPAC name of 1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene (CID 19757153) is 1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene.
What is the SMILES notation for 1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene?
The canonical SMILES for 1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene is CCCCC#CCCCc1c(OC)c(OCOC)c(CCCCCc2c(OC)c(OCOC)cc(OC)c2OCOC)c(OC)c1OCOC.
What is the InChIKey of 1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene?
The InChIKey is SNTHWLJTRIZNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O12/c1-10-11-12-13-14-15-17-21-29-35(45-8)38(50-27-42-5)30(36(46-9)37(29)49-26-41-4)22-19-16-18-20-28-33(44-7)32(47-24-39-2)23-31(43-6)34(28)48-25-40-3/h23H,10-12,15-22,24-27H2,1-9H3.
What are the key properties of 1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene?
1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene has a molecular weight of 706.87 g/mol, XLogP of 7.12, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene is sourced from PubChem (CID 19757153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).