3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate

C26H36O5 — CID 68597604

IUPAC3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate
SMILESCCC=CCCOC(=O)Oc1ccccc1C=CC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H36O5/c1-5-6-7-10-19-30-26(28)31-24-15-9-8-14-23(24)16-17-25(27)29-20-18-22(4)13-11-12-21(2)3/h6-9,12,14-17,22H,5,10-11,13,18-20H2,1-4H3
InChIKeyFFJQYRMSKVSHOU-UHFFFAOYSA-N
MW428.57 g/mol
LogP6.89
Rot. Bonds13

About 3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate

3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate (PubChem CID 68597604) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate
PubChem CID68597604
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate
SMILESCCC=CCCOC(=O)Oc1ccccc1C=CC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H36O5/c1-5-6-7-10-19-30-26(28)31-24-15-9-8-14-23(24)16-17-25(27)29-20-18-22(4)13-11-12-21(2)3/h6-9,12,14-17,22H,5,10-11,13,18-20H2,1-4H3
InChIKeyFFJQYRMSKVSHOU-UHFFFAOYSA-N
XLogP6.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 68597070
3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate
CID 91455714
1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91697840
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
CID 174517653
hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate
CID 167438006
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate
CID 70223374

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate (CID 68597604) is 3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate is CCC=CCCOC(=O)Oc1ccccc1C=CC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate?
The InChIKey is FFJQYRMSKVSHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5/c1-5-6-7-10-19-30-26(28)31-24-15-9-8-14-23(24)16-17-25(27)29-20-18-22(4)13-11-12-21(2)3/h6-9,12,14-17,22H,5,10-11,13,18-20H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate?
3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate has a molecular weight of 428.57 g/mol, XLogP of 6.89, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 68597604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).