propan-2-yl 6-methylhept-6-enoate

C11H20O2 — CID 6421290

IUPACpropan-2-yl 6-methylhept-6-enoate
SMILESC=C(C)CCCCC(=O)OC(C)C
InChIInChI=1S/C11H20O2/c1-9(2)7-5-6-8-11(12)13-10(3)4/h10H,1,5-8H2,2-4H3
InChIKeyHTNKVJGXDXMPTH-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds6

About propan-2-yl 6-methylhept-6-enoate

propan-2-yl 6-methylhept-6-enoate (PubChem CID 6421290) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is propan-2-yl 6-methylhept-6-enoate.

Molecular Properties

Compound Namepropan-2-yl 6-methylhept-6-enoate
PubChem CID6421290
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namepropan-2-yl 6-methylhept-6-enoate
SMILESC=C(C)CCCCC(=O)OC(C)C
InChIInChI=1S/C11H20O2/c1-9(2)7-5-6-8-11(12)13-10(3)4/h10H,1,5-8H2,2-4H3
InChIKeyHTNKVJGXDXMPTH-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
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

Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Ethyl 9-decenoate
CID 522255
Isobutyl 10-undecenoate
CID 79457
Isopropyl undecylenate
CID 79578
Ethyl 7-octenoate
CID 544127
(4R,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443168
(4S,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443182
Butyl dec-9-enoate
CID 17825102
Ethyl 5-methylhex-5-enoate
CID 557516
1-Cyclohexene-1-acetic acid, 1-methylethyl ester
CID 175572
Propyl undec-10-enoate
CID 548339

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methylhept-6-enoate?
The IUPAC name of propan-2-yl 6-methylhept-6-enoate (CID 6421290) is propan-2-yl 6-methylhept-6-enoate.
What is the SMILES notation for propan-2-yl 6-methylhept-6-enoate?
The canonical SMILES for propan-2-yl 6-methylhept-6-enoate is C=C(C)CCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-methylhept-6-enoate?
The InChIKey is HTNKVJGXDXMPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9(2)7-5-6-8-11(12)13-10(3)4/h10H,1,5-8H2,2-4H3.
What are the key properties of propan-2-yl 6-methylhept-6-enoate?
propan-2-yl 6-methylhept-6-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methylhept-6-enoate is sourced from PubChem (CID 6421290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).