methyl [(3S)-6-methylhept-1-en-3-yl] carbonate

C10H18O3 — CID 102073386

IUPACmethyl [(3S)-6-methylhept-1-en-3-yl] carbonate
SMILESC=C[C@H](CCC(C)C)OC(=O)OC
InChIInChI=1S/C10H18O3/c1-5-9(7-6-8(2)3)13-10(11)12-4/h5,8-9H,1,6-7H2,2-4H3/t9-/m1/s1
InChIKeyTXQSHPZJGDZTOF-SECBINFHSA-N
MW186.25 g/mol
LogP2.76
Rot. Bonds5

About methyl [(3S)-6-methylhept-1-en-3-yl] carbonate

methyl [(3S)-6-methylhept-1-en-3-yl] carbonate (PubChem CID 102073386) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl [(3S)-6-methylhept-1-en-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [(3S)-6-methylhept-1-en-3-yl] carbonate
PubChem CID102073386
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl [(3S)-6-methylhept-1-en-3-yl] carbonate
SMILESC=C[C@H](CCC(C)C)OC(=O)OC
InChIInChI=1S/C10H18O3/c1-5-9(7-6-8(2)3)13-10(11)12-4/h5,8-9H,1,6-7H2,2-4H3/t9-/m1/s1
InChIKeyTXQSHPZJGDZTOF-SECBINFHSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl [(3S)-5-methylhex-1-en-3-yl] carbonate
CID 102073385
methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate
CID 59990288
tert-butyl 3-methoxycarbonyloxypent-4-enoate
CID 10944257
ethyl hex-1-en-3-yl carbonate
CID 11073871
[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102073389
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
5-methylhexan-2-yl prop-2-enoate
CID 151222941
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
methyl 6-methylheptyl carbonate;prop-2-enoic acid
CID 175279781
[(3S)-5-methylhex-1-en-3-yl] carbamate
CID 160680423
3-acetyloxypent-4-enyl acetate
CID 12815001
5-methylhex-1-en-3-yl 2,2-dichloroacetate
CID 102323553

Frequently Asked Questions

What is the IUPAC name of methyl [(3S)-6-methylhept-1-en-3-yl] carbonate?
The IUPAC name of methyl [(3S)-6-methylhept-1-en-3-yl] carbonate (CID 102073386) is methyl [(3S)-6-methylhept-1-en-3-yl] carbonate.
What is the SMILES notation for methyl [(3S)-6-methylhept-1-en-3-yl] carbonate?
The canonical SMILES for methyl [(3S)-6-methylhept-1-en-3-yl] carbonate is C=C[C@H](CCC(C)C)OC(=O)OC.
What is the InChIKey of methyl [(3S)-6-methylhept-1-en-3-yl] carbonate?
The InChIKey is TXQSHPZJGDZTOF-SECBINFHSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-9(7-6-8(2)3)13-10(11)12-4/h5,8-9H,1,6-7H2,2-4H3/t9-/m1/s1.
What are the key properties of methyl [(3S)-6-methylhept-1-en-3-yl] carbonate?
methyl [(3S)-6-methylhept-1-en-3-yl] carbonate has a molecular weight of 186.25 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(3S)-6-methylhept-1-en-3-yl] carbonate is sourced from PubChem (CID 102073386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).