[(Z)-4-butyldec-3-en-5-yn-2-yl] acetate

C16H26O2 — CID 53466774

IUPAC[(Z)-4-butyldec-3-en-5-yn-2-yl] acetate
SMILESCCCCC#C/C(=C\C(C)OC(C)=O)CCCC
InChIInChI=1S/C16H26O2/c1-5-7-9-10-12-16(11-8-6-2)13-14(3)18-15(4)17/h13-14H,5-9,11H2,1-4H3/b16-13-
InChIKeyUUCQLLFNFVKJJL-SSZFMOIBSA-N
MW250.38 g/mol
LogP4.25
Rot. Bonds7

About [(Z)-4-butyldec-3-en-5-yn-2-yl] acetate

[(Z)-4-butyldec-3-en-5-yn-2-yl] acetate (PubChem CID 53466774) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is [(Z)-4-butyldec-3-en-5-yn-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-4-butyldec-3-en-5-yn-2-yl] acetate
PubChem CID53466774
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name[(Z)-4-butyldec-3-en-5-yn-2-yl] acetate
SMILESCCCCC#C/C(=C\C(C)OC(C)=O)CCCC
InChIInChI=1S/C16H26O2/c1-5-7-9-10-12-16(11-8-6-2)13-14(3)18-15(4)17/h13-14H,5-9,11H2,1-4H3/b16-13-
InChIKeyUUCQLLFNFVKJJL-SSZFMOIBSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Geranyl Acetate
CID 1549026
Neryl acetate
CID 1549025
Farnesyl acetate
CID 94403
trans,trans-Farnesyl acetate
CID 638500
4,8-Dimethyl-3,7-nonadien-2-ol acetate
CID 5365819
3,7-Dimethylocta-2,6-dienyl acetate
CID 7780
Farnesyl acetate, (2Z,6E)-
CID 1551480
3,7,11,15-Tetramethyl-2E,6E,10E,14-hexadecatetraenyl acetate
CID 5366012
2-Hexen-1-ol, 3-methyl-, 1-acetate
CID 22342475
[(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 71745532
Farnesyl acetate, (2Z,6Z)-
CID 1551479
[(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 10883568

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-butyldec-3-en-5-yn-2-yl] acetate?
The IUPAC name of [(Z)-4-butyldec-3-en-5-yn-2-yl] acetate (CID 53466774) is [(Z)-4-butyldec-3-en-5-yn-2-yl] acetate.
What is the SMILES notation for [(Z)-4-butyldec-3-en-5-yn-2-yl] acetate?
The canonical SMILES for [(Z)-4-butyldec-3-en-5-yn-2-yl] acetate is CCCCC#C/C(=C\C(C)OC(C)=O)CCCC.
What is the InChIKey of [(Z)-4-butyldec-3-en-5-yn-2-yl] acetate?
The InChIKey is UUCQLLFNFVKJJL-SSZFMOIBSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-7-9-10-12-16(11-8-6-2)13-14(3)18-15(4)17/h13-14H,5-9,11H2,1-4H3/b16-13-.
What are the key properties of [(Z)-4-butyldec-3-en-5-yn-2-yl] acetate?
[(Z)-4-butyldec-3-en-5-yn-2-yl] acetate has a molecular weight of 250.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-butyldec-3-en-5-yn-2-yl] acetate is sourced from PubChem (CID 53466774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).