(3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene

C29H53IO2 — CID 11060759

IUPAC(3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/CC[C@H](CCI)OCOC
InChIInChI=1S/C29H53IO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(26-27-30)32-28-31-2/h14-15,18-19,22-23,29H,3-13,16-17,20-21,24-28H2,1-2H3/b15-14+,19-18+,23-22+/t29-/m1/s1
InChIKeyDMLNZPOCNYLQNE-NEEFCZDBSA-N
MW560.65 g/mol
LogP10.12
Rot. Bonds25

About (3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene

(3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene (PubChem CID 11060759) has the molecular formula C29H53IO2 and a molecular weight of 560.65 g/mol. Its IUPAC name is (3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene.

Molecular Properties

Compound Name(3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene
PubChem CID11060759
Molecular FormulaC29H53IO2
Molecular Weight560.65 g/mol
Exact Mass560.31
IUPAC Name(3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/CC[C@H](CCI)OCOC
InChIInChI=1S/C29H53IO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(26-27-30)32-28-31-2/h14-15,18-19,22-23,29H,3-13,16-17,20-21,24-28H2,1-2H3/b15-14+,19-18+,23-22+/t29-/m1/s1
InChIKeyDMLNZPOCNYLQNE-NEEFCZDBSA-N
XLogP10.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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[[(5R,8Z,11Z,14Z)-5-(methoxymethoxy)icosa-8,11,14-trienoxy]-diphenylmethyl]benzene
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1-iodooctadec-9-ene
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(E)-1-iodoheptadec-8-ene
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(Z)-1-bromo-7-[[(Z)-1-bromopentadec-3-en-7-yl]oxymethoxymethoxy]pentadec-3-ene
CID 163288032
(5S)-5-(methoxymethoxy)hexadecan-1-ol
CID 134973522
(3Z,13E)-1-(methoxymethoxy)octadeca-3,13-diene
CID 164728509
(Z)-12,12-didecoxy-1-iodododec-3-ene
CID 163205869
1-(methoxymethoxy)hexadec-1-ene
CID 175225374
heptadeca-5,9-diene
CID 123203573
(5E,9E)-nonacosa-5,9-diene
CID 56936191
(Z)-tricos-11-ene
CID 5356790

Frequently Asked Questions

What is the IUPAC name of (3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene?
The IUPAC name of (3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene (CID 11060759) is (3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene.
What is the SMILES notation for (3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene?
The canonical SMILES for (3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene is CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/CC[C@H](CCI)OCOC.
What is the InChIKey of (3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene?
The InChIKey is DMLNZPOCNYLQNE-NEEFCZDBSA-N. The full InChI is InChI=1S/C29H53IO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(26-27-30)32-28-31-2/h14-15,18-19,22-23,29H,3-13,16-17,20-21,24-28H2,1-2H3/b15-14+,19-18+,23-22+/t29-/m1/s1.
What are the key properties of (3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene?
(3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene has a molecular weight of 560.65 g/mol, XLogP of 10.12, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6E,10E,14E)-1-iodo-3-(methoxymethoxy)heptacosa-6,10,14-triene is sourced from PubChem (CID 11060759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).