hexyl 2,3-dimethylhex-2-enoate

C14H26O2 — CID 175495460

IUPAChexyl 2,3-dimethylhex-2-enoate
SMILESCCCCCCOC(=O)C(C)=C(C)CCC
InChIInChI=1S/C14H26O2/c1-5-7-8-9-11-16-14(15)13(4)12(3)10-6-2/h5-11H2,1-4H3
InChIKeyGYCSOVJUGJDCNN-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.25
Rot. Bonds8

About hexyl 2,3-dimethylhex-2-enoate

hexyl 2,3-dimethylhex-2-enoate (PubChem CID 175495460) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is hexyl 2,3-dimethylhex-2-enoate.

Molecular Properties

Compound Namehexyl 2,3-dimethylhex-2-enoate
PubChem CID175495460
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namehexyl 2,3-dimethylhex-2-enoate
SMILESCCCCCCOC(=O)C(C)=C(C)CCC
InChIInChI=1S/C14H26O2/c1-5-7-8-9-11-16-14(15)13(4)12(3)10-6-2/h5-11H2,1-4H3
InChIKeyGYCSOVJUGJDCNN-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dodecyl 2,3-dimethylpent-2-enoate
CID 175923005
octyl 2-methyl-3-propylhex-2-enoate
CID 175495507
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
butyl 2,3-dimethylhept-2-enoate;λ2-stannane
CID 174819045
decyl 2,3-dimethylbut-2-enoate
CID 146279966
octyl 3-ethyl-2-methylhex-2-enoate
CID 175495245
pentyl 2-ethyl-3-methylhex-2-enoate
CID 175495326
dioctyl 2-methyl-3-octylbut-2-enedioate
CID 173381297
ditridecyl oxalate
CID 18377796
undecyl 3,3-difluoro-2-methylprop-2-enoate
CID 175057000
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407

Frequently Asked Questions

What is the IUPAC name of hexyl 2,3-dimethylhex-2-enoate?
The IUPAC name of hexyl 2,3-dimethylhex-2-enoate (CID 175495460) is hexyl 2,3-dimethylhex-2-enoate.
What is the SMILES notation for hexyl 2,3-dimethylhex-2-enoate?
The canonical SMILES for hexyl 2,3-dimethylhex-2-enoate is CCCCCCOC(=O)C(C)=C(C)CCC.
What is the InChIKey of hexyl 2,3-dimethylhex-2-enoate?
The InChIKey is GYCSOVJUGJDCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-7-8-9-11-16-14(15)13(4)12(3)10-6-2/h5-11H2,1-4H3.
What are the key properties of hexyl 2,3-dimethylhex-2-enoate?
hexyl 2,3-dimethylhex-2-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,3-dimethylhex-2-enoate is sourced from PubChem (CID 175495460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).