ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one

C34H59O4+ — CID 160658385

IUPACethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one
SMILESC=CCCCCCCCCC(=O)OCCCCC=C.O=C1CCCCCCCC/C=C/CCCCO1.[H][C+]=C
InChIInChI=1S/C17H30O2.C15H26O2.C2H3/c1-3-5-7-9-10-11-12-13-15-17(18)19-16-14-8-6-4-2;16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15;1-2/h3-4H,1-2,5-16H2;4,6H,1-3,5,7-14H2;1H,2H2/q;;+1/b;6-4+;
InChIKeyRLIQTGNXNXWTCT-HWWUXOKASA-N
MW531.84 g/mol
LogP10.19
Rot. Bonds14

About ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one

ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one (PubChem CID 160658385) has the molecular formula C34H59O4+ and a molecular weight of 531.84 g/mol. Its IUPAC name is ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one.

Molecular Properties

Compound Nameethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one
PubChem CID160658385
Molecular FormulaC34H59O4+
Molecular Weight531.84 g/mol
Exact Mass531.44
IUPAC Nameethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one
SMILESC=CCCCCCCCCC(=O)OCCCCC=C.O=C1CCCCCCCC/C=C/CCCCO1.[H][C+]=C
InChIInChI=1S/C17H30O2.C15H26O2.C2H3/c1-3-5-7-9-10-11-12-13-15-17(18)19-16-14-8-6-4-2;16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15;1-2/h3-4H,1-2,5-16H2;4,6H,1-3,5,7-14H2;1H,2H2/q;;+1/b;6-4+;
InChIKeyRLIQTGNXNXWTCT-HWWUXOKASA-N
XLogP10.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.84
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 163900496
CID 163900496
(9Z)-1-oxacyclotetradec-9-en-2-one
CID 102124456
(11Z)-1-oxacyclooctadec-11-en-2-one
CID 146509910
1-oxacyclohexadec-10-en-2-one
CID 72833343
(17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione
CID 71658007
(11E)-1-oxacyclohexadec-11-en-2-one
CID 11107424
oxepan-2-one;bis(pent-4-enoic acid)
CID 69026339
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
bis(pent-4-enyl) decanedioate
CID 91694638
(12E)-1,6-dioxacycloheptadec-12-en-7-one
CID 70037040
(6E)-1-oxacyclohexadec-6-en-2-one
CID 67592282

Frequently Asked Questions

What is the IUPAC name of ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one?
The IUPAC name of ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one (CID 160658385) is ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one.
What is the SMILES notation for ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one?
The canonical SMILES for ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one is C=CCCCCCCCCC(=O)OCCCCC=C.O=C1CCCCCCCC/C=C/CCCCO1.[H][C+]=C.
What is the InChIKey of ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one?
The InChIKey is RLIQTGNXNXWTCT-HWWUXOKASA-N. The full InChI is InChI=1S/C17H30O2.C15H26O2.C2H3/c1-3-5-7-9-10-11-12-13-15-17(18)19-16-14-8-6-4-2;16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15;1-2/h3-4H,1-2,5-16H2;4,6H,1-3,5,7-14H2;1H,2H2/q;;+1/b;6-4+;.
What are the key properties of ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one?
ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one has a molecular weight of 531.84 g/mol, XLogP of 10.19, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;hex-5-enyl undec-10-enoate;(11E)-1-oxacyclohexadec-11-en-2-one is sourced from PubChem (CID 160658385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).