1,1,3-trimethoxycycloheptane

C10H20O3 — CID 86078996

IUPAC1,1,3-trimethoxycycloheptane
SMILESCOC1CCCCC(OC)(OC)C1
InChIInChI=1S/C10H20O3/c1-11-9-6-4-5-7-10(8-9,12-2)13-3/h9H,4-8H2,1-3H3
InChIKeyATJHVCMLCVCXOA-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.95
Rot. Bonds3

About 1,1,3-trimethoxycycloheptane

1,1,3-trimethoxycycloheptane (PubChem CID 86078996) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1,1,3-trimethoxycycloheptane.

Molecular Properties

Compound Name1,1,3-trimethoxycycloheptane
PubChem CID86078996
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name1,1,3-trimethoxycycloheptane
SMILESCOC1CCCCC(OC)(OC)C1
InChIInChI=1S/C10H20O3/c1-11-9-6-4-5-7-10(8-9,12-2)13-3/h9H,4-8H2,1-3H3
InChIKeyATJHVCMLCVCXOA-UHFFFAOYSA-N
XLogP1.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-4-methoxycyclooctane
CID 129088845
3-methoxyspiro[4.4]nonane
CID 129102731
methoxycyclopentane;dihydrate
CID 159895201
methoxycyclooctane
CID 551195
azane;methoxycyclopentane
CID 70270429
(1-butanoyloxy-3-methoxycyclohexyl) butanoate
CID 159466894
2-methoxyspiro[3.5]nonane
CID 162724743
1-butyl-1,3-dimethoxycyclohexane
CID 140988786
3-methoxycyclohexane-1,1-dicarboxylic acid
CID 18968479
1-cyclobutyl-3-methoxycyclohexan-1-ol
CID 106873805
formaldehyde;methoxycyclohexane
CID 142252216
3-methoxy-1-methyl-1-[(E)-prop-1-enyl]cyclohexane
CID 167100938

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethoxycycloheptane?
The IUPAC name of 1,1,3-trimethoxycycloheptane (CID 86078996) is 1,1,3-trimethoxycycloheptane.
What is the SMILES notation for 1,1,3-trimethoxycycloheptane?
The canonical SMILES for 1,1,3-trimethoxycycloheptane is COC1CCCCC(OC)(OC)C1.
What is the InChIKey of 1,1,3-trimethoxycycloheptane?
The InChIKey is ATJHVCMLCVCXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-11-9-6-4-5-7-10(8-9,12-2)13-3/h9H,4-8H2,1-3H3.
What are the key properties of 1,1,3-trimethoxycycloheptane?
1,1,3-trimethoxycycloheptane has a molecular weight of 188.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethoxycycloheptane is sourced from PubChem (CID 86078996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).