(Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid

C27H50O5 — CID 134990750

IUPAC(Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid
SMILESCCCCCCC/C=C\CC[C@H](CC(O)C(CCCCCC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C27H50O5/c1-3-5-7-9-10-11-12-13-14-18-23(32-26-20-16-17-21-31-26)22-25(28)24(27(29)30)19-15-8-6-4-2/h12-13,23-26,28H,3-11,14-22H2,1-2H3,(H,29,30)/b13-12-/t23-,24?,25?,26?/m1/s1
InChIKeyWHYBJJXWOTZBCX-KAATYXLJSA-N
MW454.69 g/mol
LogP7.02
Rot. Bonds20

About (Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid

(Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid (PubChem CID 134990750) has the molecular formula C27H50O5 and a molecular weight of 454.69 g/mol. Its IUPAC name is (Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid.

Molecular Properties

Compound Name(Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid
PubChem CID134990750
Molecular FormulaC27H50O5
Molecular Weight454.69 g/mol
Exact Mass454.37
IUPAC Name(Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid
SMILESCCCCCCC/C=C\CC[C@H](CC(O)C(CCCCCC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C27H50O5/c1-3-5-7-9-10-11-12-13-14-18-23(32-26-20-16-17-21-31-26)22-25(28)24(27(29)30)19-15-8-6-4-2/h12-13,23-26,28H,3-11,14-22H2,1-2H3,(H,29,30)/b13-12-/t23-,24?,25?,26?/m1/s1
InChIKeyWHYBJJXWOTZBCX-KAATYXLJSA-N
XLogP7.02
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid with MolForge

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Related Compounds

2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid
CID 139597700
18E-lyngbyaloside C
CID 46939689
Lyngbouilloside
CID 10371085
alpha,alpha'-Trehalose 6-mycolate
CID 44176383
[(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate
CID 73348161
(1S,5R,7R,8R,11S,13R)-5-[(3E,5Z)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-5,8-dimethyl-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
CID 46939690
Thromboxane B1
CID 71668258
L-idopyranose 6-monomycolate
CID 5288450
2,3,4,5-tetranor-thromboxane B1
CID 71581077
(E,2R,4R)-2-((2S,3S,4S,5S)-2,4-Dihydroxy-3,5-dimethyl-6-((2S)-3-oxopentan-2-yl)oxan-2-yl)-4,6-dimethyl-non-6-en-3-one
CID 6443151
Denticulatin B
CID 6443153
2,3-dinor Thromboxane B1
CID 101668701

Frequently Asked Questions

What is the IUPAC name of (Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid?
The IUPAC name of (Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid (CID 134990750) is (Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid.
What is the SMILES notation for (Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid?
The canonical SMILES for (Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid is CCCCCCC/C=C\CC[C@H](CC(O)C(CCCCCC)C(=O)O)OC1CCCCO1.
What is the InChIKey of (Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid?
The InChIKey is WHYBJJXWOTZBCX-KAATYXLJSA-N. The full InChI is InChI=1S/C27H50O5/c1-3-5-7-9-10-11-12-13-14-18-23(32-26-20-16-17-21-31-26)22-25(28)24(27(29)30)19-15-8-6-4-2/h12-13,23-26,28H,3-11,14-22H2,1-2H3,(H,29,30)/b13-12-/t23-,24?,25?,26?/m1/s1.
What are the key properties of (Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid?
(Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid has a molecular weight of 454.69 g/mol, XLogP of 7.02, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid is sourced from PubChem (CID 134990750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).