butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate

C14H22O2 — CID 138511944

IUPACbutyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate
SMILESC=C(/C=C\C=C(\C)CC)C(=O)OCCCC
InChIInChI=1S/C14H22O2/c1-5-7-11-16-14(15)13(4)10-8-9-12(3)6-2/h8-10H,4-7,11H2,1-3H3/b10-8-,12-9-
InChIKeyCGMAGWQJFAKRAK-GGXBSVTOSA-N
MW222.33 g/mol
LogP3.80
Rot. Bonds7

About butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate

butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate (PubChem CID 138511944) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate.

Molecular Properties

Compound Namebutyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate
PubChem CID138511944
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namebutyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate
SMILESC=C(/C=C\C=C(\C)CC)C(=O)OCCCC
InChIInChI=1S/C14H22O2/c1-5-7-11-16-14(15)13(4)10-8-9-12(3)6-2/h8-10H,4-7,11H2,1-3H3/b10-8-,12-9-
InChIKeyCGMAGWQJFAKRAK-GGXBSVTOSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.80
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421
4-hexoxycarbonylpenta-2,4-dienoic acid
CID 54259097
4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate
CID 87783629
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-hydroxyprop-2-enoate
CID 18317140
5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
CID 54059512
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326

Frequently Asked Questions

What is the IUPAC name of butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate?
The IUPAC name of butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate (CID 138511944) is butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate.
What is the SMILES notation for butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate?
The canonical SMILES for butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate is C=C(/C=C\C=C(\C)CC)C(=O)OCCCC.
What is the InChIKey of butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate?
The InChIKey is CGMAGWQJFAKRAK-GGXBSVTOSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-7-11-16-14(15)13(4)10-8-9-12(3)6-2/h8-10H,4-7,11H2,1-3H3/b10-8-,12-9-.
What are the key properties of butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate?
butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate has a molecular weight of 222.33 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate is sourced from PubChem (CID 138511944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).