(4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane

C23H34O3 — CID 24766767

IUPAC(4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane
SMILESC#CC#C/C(=C\COCC=C)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C23H34O3/c1-6-9-11-12-13-15-21-22(26-23(4,5)25-21)19-20(14-10-7-2)16-18-24-17-8-3/h2,8,16,21-22H,3,6,9,11-13,15,17-19H2,1,4-5H3/b20-16+/t21-,22-/m1/s1
InChIKeyMQXQHKVYLPZCTD-QRTWOMCZSA-N
MW358.52 g/mol
LogP5.02
Rot. Bonds12

About (4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane

(4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane (PubChem CID 24766767) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane
PubChem CID24766767
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane
SMILESC#CC#C/C(=C\COCC=C)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C23H34O3/c1-6-9-11-12-13-15-21-22(26-23(4,5)25-21)19-20(14-10-7-2)16-18-24-17-8-3/h2,8,16,21-22H,3,6,9,11-13,15,17-19H2,1,4-5H3/b20-16+/t21-,22-/m1/s1
InChIKeyMQXQHKVYLPZCTD-QRTWOMCZSA-N
XLogP5.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 85819494
(z,z)-6,9-Heneicosadien-11-one ethylene ketal
CID 129866832
2-(Deca-1,4-dien-1-YL)-2-decyl-1,3-dioxolane
CID 71422196
[(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane
CID 101461398
Lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 166442817
(4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane
CID 58429883
(4R,5R)-4-heptyl-5-[(6R)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 58560672
(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole
CID 59721604
(4Z,5R)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane
CID 68236505
(4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane
CID 70642772
(4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 90296572
4-(8-Methoxynon-6-en-2,4-diynyl)-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 90957771

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane (CID 24766767) is (4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane is C#CC#C/C(=C\COCC=C)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC.
What is the InChIKey of (4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane?
The InChIKey is MQXQHKVYLPZCTD-QRTWOMCZSA-N. The full InChI is InChI=1S/C23H34O3/c1-6-9-11-12-13-15-21-22(26-23(4,5)25-21)19-20(14-10-7-2)16-18-24-17-8-3/h2,8,16,21-22H,3,6,9,11-13,15,17-19H2,1,4-5H3/b20-16+/t21-,22-/m1/s1.
What are the key properties of (4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane?
(4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane has a molecular weight of 358.52 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane is sourced from PubChem (CID 24766767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).