1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene

C32H62O7 — CID 162350366

IUPAC1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene
SMILESCOC(C=CCCCCCCCCCC(OC)OC)OC(C=CCCCCCCCCCC(OC)OC)OC
InChIInChI=1S/C32H62O7/c1-33-29(34-2)25-21-17-13-9-7-11-15-19-23-27-31(37-5)39-32(38-6)28-24-20-16-12-8-10-14-18-22-26-30(35-3)36-4/h23-24,27-32H,7-22,25-26H2,1-6H3
InChIKeyDVFKVOCNFLUBBY-UHFFFAOYSA-N
MW558.84 g/mol
LogP8.32
Rot. Bonds30

About 1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene

1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene (PubChem CID 162350366) has the molecular formula C32H62O7 and a molecular weight of 558.84 g/mol. Its IUPAC name is 1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene.

Molecular Properties

Compound Name1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene
PubChem CID162350366
Molecular FormulaC32H62O7
Molecular Weight558.84 g/mol
Exact Mass558.45
IUPAC Name1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene
SMILESCOC(C=CCCCCCCCCCC(OC)OC)OC(C=CCCCCCCCCCC(OC)OC)OC
InChIInChI=1S/C32H62O7/c1-33-29(34-2)25-21-17-13-9-7-11-15-19-23-27-31(37-5)39-32(38-6)28-24-20-16-12-8-10-14-18-22-26-30(35-3)36-4/h23-24,27-32H,7-22,25-26H2,1-6H3
InChIKeyDVFKVOCNFLUBBY-UHFFFAOYSA-N
XLogP8.32
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-1-(1-methoxy-10,10-dipropoxydec-2-enoxy)-10,10-dipropoxydec-2-ene
CID 162350636
9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene
CID 162350306
1-[1-decoxy-8-(8,8-didecoxy-1-methoxyoct-2-enoxy)-8-methoxyoct-6-enoxy]decane
CID 162350322
1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene
CID 163287779
1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene
CID 163287735
1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene
CID 162350291
12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene
CID 162350514
[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene
CID 163287823
1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene
CID 162350477
(Z)-16,16-dimethoxyhexadec-7-ene
CID 6438015
1-chloro-11,11-dimethoxyundec-4-ene
CID 165174939
(E)-1-iodo-15,15-dimethoxypentadec-3-ene
CID 163205538

Frequently Asked Questions

What is the IUPAC name of 1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene?
The IUPAC name of 1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene (CID 162350366) is 1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene.
What is the SMILES notation for 1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene?
The canonical SMILES for 1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene is COC(C=CCCCCCCCCCC(OC)OC)OC(C=CCCCCCCCCCC(OC)OC)OC.
What is the InChIKey of 1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene?
The InChIKey is DVFKVOCNFLUBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O7/c1-33-29(34-2)25-21-17-13-9-7-11-15-19-23-27-31(37-5)39-32(38-6)28-24-20-16-12-8-10-14-18-22-26-30(35-3)36-4/h23-24,27-32H,7-22,25-26H2,1-6H3.
What are the key properties of 1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene?
1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene has a molecular weight of 558.84 g/mol, XLogP of 8.32, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene is sourced from PubChem (CID 162350366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).