2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate

C33H46O4 — CID 145122194

IUPAC2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO/C(=C\C(=C)C(=C)/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)OC
InChIInChI=1S/C33H46O4/c1-13-31(29(10)26(7)18-17-25(6)24(5)16-15-23(3)4)21-27(8)28(9)22-32(30(11)35-12)36-19-20-37-33(34)14-2/h14,17-18,21-24H,2,6-11,13,15-16,19-20H2,1,3-5,12H3/b18-17-,31-21-,32-22+
InChIKeyVVKASKIEFHKVLT-AXVCKSKKSA-N
MW506.73 g/mol
LogP8.52
Rot. Bonds19

About 2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate

2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate (PubChem CID 145122194) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is 2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate
PubChem CID145122194
Molecular FormulaC33H46O4
Molecular Weight506.73 g/mol
Exact Mass506.34
IUPAC Name2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO/C(=C\C(=C)C(=C)/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)OC
InChIInChI=1S/C33H46O4/c1-13-31(29(10)26(7)18-17-25(6)24(5)16-15-23(3)4)21-27(8)28(9)22-32(30(11)35-12)36-19-20-37-33(34)14-2/h14,17-18,21-24H,2,6-11,13,15-16,19-20H2,1,3-5,12H3/b18-17-,31-21-,32-22+
InChIKeyVVKASKIEFHKVLT-AXVCKSKKSA-N
XLogP8.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate (CID 145122194) is 2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate is C=CC(=O)OCCO/C(=C\C(=C)C(=C)/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)OC.
What is the InChIKey of 2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate?
The InChIKey is VVKASKIEFHKVLT-AXVCKSKKSA-N. The full InChI is InChI=1S/C33H46O4/c1-13-31(29(10)26(7)18-17-25(6)24(5)16-15-23(3)4)21-27(8)28(9)22-32(30(11)35-12)36-19-20-37-33(34)14-2/h14,17-18,21-24H,2,6-11,13,15-16,19-20H2,1,3-5,12H3/b18-17-,31-21-,32-22+.
What are the key properties of 2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate?
2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate has a molecular weight of 506.73 g/mol, XLogP of 8.52, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraen-3-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 145122194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).