1-butoxypropyl methyl carbonate

C9H18O4 — CID 87247964

IUPAC1-butoxypropyl methyl carbonate
SMILESCCCCOC(CC)OC(=O)OC
InChIInChI=1S/C9H18O4/c1-4-6-7-12-8(5-2)13-9(10)11-3/h8H,4-7H2,1-3H3
InChIKeyJWNXJUGAYLRDRI-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.32
Rot. Bonds6

About 1-butoxypropyl methyl carbonate

1-butoxypropyl methyl carbonate (PubChem CID 87247964) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-butoxypropyl methyl carbonate.

Molecular Properties

Compound Name1-butoxypropyl methyl carbonate
PubChem CID87247964
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name1-butoxypropyl methyl carbonate
SMILESCCCCOC(CC)OC(=O)OC
InChIInChI=1S/C9H18O4/c1-4-6-7-12-8(5-2)13-9(10)11-3/h8H,4-7H2,1-3H3
InChIKeyJWNXJUGAYLRDRI-UHFFFAOYSA-N
XLogP2.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butoxypropyl methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-butoxypropyl) dodecanedioate
CID 87198216
1-pentoxypropyl butanoate
CID 87362466
1-butoxypropyl 2-cyanoprop-2-enoate
CID 22266567
1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 57376295
methyl (2R)-2-(2-butoxyethoxy)propanoate
CID 103337806
ethyl 3,3-dibutoxypropanoate
CID 14297450
3,3-dihexadecoxypropanoic acid
CID 88656990
N-(1-butoxypropoxy)butan-1-amine
CID 173191717
1,1,4,4-tetrabutoxybutane
CID 139887225
1-decoxypropyl 4-hydroxybenzoate
CID 175044009
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
methyl (2S)-2-hexoxypropanoate
CID 103337819

Frequently Asked Questions

What is the IUPAC name of 1-butoxypropyl methyl carbonate?
The IUPAC name of 1-butoxypropyl methyl carbonate (CID 87247964) is 1-butoxypropyl methyl carbonate.
What is the SMILES notation for 1-butoxypropyl methyl carbonate?
The canonical SMILES for 1-butoxypropyl methyl carbonate is CCCCOC(CC)OC(=O)OC.
What is the InChIKey of 1-butoxypropyl methyl carbonate?
The InChIKey is JWNXJUGAYLRDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-4-6-7-12-8(5-2)13-9(10)11-3/h8H,4-7H2,1-3H3.
What are the key properties of 1-butoxypropyl methyl carbonate?
1-butoxypropyl methyl carbonate has a molecular weight of 190.24 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropyl methyl carbonate is sourced from PubChem (CID 87247964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).