10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate

C21H38O4 — CID 91694641

IUPAC10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate
SMILESC=C(C)CCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C21H38O4/c1-18(2)12-11-16-24-20(22)13-9-7-5-6-8-10-14-21(23)25-17-15-19(3)4/h18H,3,5-17H2,1-2,4H3
InChIKeyRDKKMSDHEMAKTM-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.60
Rot. Bonds16

About 10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate

10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate (PubChem CID 91694641) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate.

Molecular Properties

Compound Name10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate
PubChem CID91694641
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate
SMILESC=C(C)CCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C21H38O4/c1-18(2)12-11-16-24-20(22)13-9-7-5-6-8-10-14-21(23)25-17-15-19(3)4/h18H,3,5-17H2,1-2,4H3
InChIKeyRDKKMSDHEMAKTM-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156
Citronellyl octanoate
CID 527286
3,7-Dimethyloct-6-en-1-yl palmitate
CID 54526177
3-Methyl-3-butenyl eicosanoate
CID 56936017
3-Methyl-3-butenyl docosanoate
CID 56936018
Citronellyl stearate
CID 91697654
Isopentyl undec-10-enoate
CID 82455
[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508212
[(1R,2R,5R,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508213
[(1R,2R,5R,7R,8R,12R)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508214

Frequently Asked Questions

What is the IUPAC name of 10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate?
The IUPAC name of 10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate (CID 91694641) is 10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate.
What is the SMILES notation for 10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate?
The canonical SMILES for 10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate is C=C(C)CCOC(=O)CCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate?
The InChIKey is RDKKMSDHEMAKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-18(2)12-11-16-24-20(22)13-9-7-5-6-8-10-14-21(23)25-17-15-19(3)4/h18H,3,5-17H2,1-2,4H3.
What are the key properties of 10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate?
10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) decanedioate is sourced from PubChem (CID 91694641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).