hept-2-ene;2-methylbutyl hydrogen carbonate

C13H26O3 — CID 162160683

IUPAChept-2-ene;2-methylbutyl hydrogen carbonate
SMILESCC=CCCCC.CCC(C)COC(=O)O
InChIInChI=1S/C7H14.C6H12O3/c1-3-5-7-6-4-2;1-3-5(2)4-9-6(7)8/h3,5H,4,6-7H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8)
InChIKeyZMKYMBRLFMBKPC-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.48
Rot. Bonds6

About hept-2-ene;2-methylbutyl hydrogen carbonate

hept-2-ene;2-methylbutyl hydrogen carbonate (PubChem CID 162160683) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is hept-2-ene;2-methylbutyl hydrogen carbonate.

Molecular Properties

Compound Namehept-2-ene;2-methylbutyl hydrogen carbonate
PubChem CID162160683
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namehept-2-ene;2-methylbutyl hydrogen carbonate
SMILESCC=CCCCC.CCC(C)COC(=O)O
InChIInChI=1S/C7H14.C6H12O3/c1-3-5-7-6-4-2;1-3-5(2)4-9-6(7)8/h3,5H,4,6-7H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8)
InChIKeyZMKYMBRLFMBKPC-UHFFFAOYSA-N
XLogP4.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hept-2-ene;propyl hydrogen carbonate
CID 158833730
hept-2-ene;methanol
CID 135236025
2,6-dimethyloctyl (Z)-docos-13-enoate
CID 171647483
31-methyltritriacontyl tetradec-9-enoate
CID 174214800
28-methyltriacontyl (Z)-tetradec-9-enoate
CID 166098384
8-methyltridec-2-ene
CID 154258032
pent-3-enyl hydrogen carbonate
CID 54464820
formic acid;oct-2-ene
CID 159391664
(E)-19-methyltricos-2-ene
CID 173194552
hex-2-ene;3-methylpentane
CID 161117572
(Z)-but-2-ene;3-methylheptane
CID 155572467
(E)-hept-5-enamide
CID 18415105

Frequently Asked Questions

What is the IUPAC name of hept-2-ene;2-methylbutyl hydrogen carbonate?
The IUPAC name of hept-2-ene;2-methylbutyl hydrogen carbonate (CID 162160683) is hept-2-ene;2-methylbutyl hydrogen carbonate.
What is the SMILES notation for hept-2-ene;2-methylbutyl hydrogen carbonate?
The canonical SMILES for hept-2-ene;2-methylbutyl hydrogen carbonate is CC=CCCCC.CCC(C)COC(=O)O.
What is the InChIKey of hept-2-ene;2-methylbutyl hydrogen carbonate?
The InChIKey is ZMKYMBRLFMBKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C6H12O3/c1-3-5-7-6-4-2;1-3-5(2)4-9-6(7)8/h3,5H,4,6-7H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of hept-2-ene;2-methylbutyl hydrogen carbonate?
hept-2-ene;2-methylbutyl hydrogen carbonate has a molecular weight of 230.35 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-ene;2-methylbutyl hydrogen carbonate is sourced from PubChem (CID 162160683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).