2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid

C30H46O3 — CID 10695049

IUPAC2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC/C(=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1
InChIInChI=1S/C30H46O3/c1-23(2)12-9-14-25(4)16-11-18-26(5)17-10-15-24(3)13-7-8-19-28-20-21-29(33-22-28)27(6)30(31)32/h12-13,16-17,19,29H,6-11,14-15,18,20-22H2,1-5H3,(H,31,32)/b24-13+,25-16+,26-17+,28-19-
InChIKeyJGZZRDFTUSWXMB-JVVXDOANSA-N
MW454.70 g/mol
LogP8.66
Rot. Bonds14

About 2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid

2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid (PubChem CID 10695049) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid
PubChem CID10695049
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC/C(=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1
InChIInChI=1S/C30H46O3/c1-23(2)12-9-14-25(4)16-11-18-26(5)17-10-15-24(3)13-7-8-19-28-20-21-29(33-22-28)27(6)30(31)32/h12-13,16-17,19,29H,6-11,14-15,18,20-22H2,1-5H3,(H,31,32)/b24-13+,25-16+,26-17+,28-19-
InChIKeyJGZZRDFTUSWXMB-JVVXDOANSA-N
XLogP8.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid (CID 10695049) is 2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid is C=C(C(=O)O)C1CC/C(=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1.
What is the InChIKey of 2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid?
The InChIKey is JGZZRDFTUSWXMB-JVVXDOANSA-N. The full InChI is InChI=1S/C30H46O3/c1-23(2)12-9-14-25(4)16-11-18-26(5)17-10-15-24(3)13-7-8-19-28-20-21-29(33-22-28)27(6)30(31)32/h12-13,16-17,19,29H,6-11,14-15,18,20-22H2,1-5H3,(H,31,32)/b24-13+,25-16+,26-17+,28-19-.
What are the key properties of 2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid?
2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid has a molecular weight of 454.70 g/mol, XLogP of 8.66, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 10695049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).