2-methylheptan-2-yloxy prop-2-enyl carbonate

C12H22O4 — CID 54006336

IUPAC2-methylheptan-2-yloxy prop-2-enyl carbonate
SMILESC=CCOC(=O)OOC(C)(C)CCCCC
InChIInChI=1S/C12H22O4/c1-5-7-8-9-12(3,4)16-15-11(13)14-10-6-2/h6H,2,5,7-10H2,1,3-4H3
InChIKeyKPDHFQKFYYFMPX-UHFFFAOYSA-N
MW230.30 g/mol
LogP3.62
Rot. Bonds8

About 2-methylheptan-2-yloxy prop-2-enyl carbonate

2-methylheptan-2-yloxy prop-2-enyl carbonate (PubChem CID 54006336) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-methylheptan-2-yloxy prop-2-enyl carbonate.

Molecular Properties

Compound Name2-methylheptan-2-yloxy prop-2-enyl carbonate
PubChem CID54006336
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-methylheptan-2-yloxy prop-2-enyl carbonate
SMILESC=CCOC(=O)OOC(C)(C)CCCCC
InChIInChI=1S/C12H22O4/c1-5-7-8-9-12(3,4)16-15-11(13)14-10-6-2/h6H,2,5,7-10H2,1,3-4H3
InChIKeyKPDHFQKFYYFMPX-UHFFFAOYSA-N
XLogP3.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid
CID 22750591
1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
CID 175116511
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266
2-methylhexan-2-yloxy hydrogen carbonate
CID 87195122
prop-2-enyl oct-2-enoate
CID 3023736
2-methylhexan-2-yl nonaneperoxoate
CID 101276253
prop-2-enyl 2-ethenyl-2-formamidoheptanoate
CID 173159966
ethenyl 2-methyl-2-propylheptanoate
CID 146579738
[(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate
CID 101357387
2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate
CID 23372244

Frequently Asked Questions

What is the IUPAC name of 2-methylheptan-2-yloxy prop-2-enyl carbonate?
The IUPAC name of 2-methylheptan-2-yloxy prop-2-enyl carbonate (CID 54006336) is 2-methylheptan-2-yloxy prop-2-enyl carbonate.
What is the SMILES notation for 2-methylheptan-2-yloxy prop-2-enyl carbonate?
The canonical SMILES for 2-methylheptan-2-yloxy prop-2-enyl carbonate is C=CCOC(=O)OOC(C)(C)CCCCC.
What is the InChIKey of 2-methylheptan-2-yloxy prop-2-enyl carbonate?
The InChIKey is KPDHFQKFYYFMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-7-8-9-12(3,4)16-15-11(13)14-10-6-2/h6H,2,5,7-10H2,1,3-4H3.
What are the key properties of 2-methylheptan-2-yloxy prop-2-enyl carbonate?
2-methylheptan-2-yloxy prop-2-enyl carbonate has a molecular weight of 230.30 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptan-2-yloxy prop-2-enyl carbonate is sourced from PubChem (CID 54006336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).