buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid

C22H38O5 — CID 87769807

IUPACbuta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid
SMILESC1CCC(OC2CCCCC2)CC1.C=CC=C.O=C(O)CCCCC(=O)O
InChIInChI=1S/C12H22O.C6H10O4.C4H6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-5(8)3-1-2-4-6(9)10;1-3-4-2/h11-12H,1-10H2;1-4H2,(H,7,8)(H,9,10);3-4H,1-2H2
InChIKeyYIWLPASOUXOBJU-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.74
Rot. Bonds8

About buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid

buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid (PubChem CID 87769807) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid.

Molecular Properties

Compound Namebuta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid
PubChem CID87769807
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Namebuta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid
SMILESC1CCC(OC2CCCCC2)CC1.C=CC=C.O=C(O)CCCCC(=O)O
InChIInChI=1S/C12H22O.C6H10O4.C4H6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-5(8)3-1-2-4-6(9)10;1-3-4-2/h11-12H,1-10H2;1-4H2,(H,7,8)(H,9,10);3-4H,1-2H2
InChIKeyYIWLPASOUXOBJU-UHFFFAOYSA-N
XLogP5.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;decanedioic acid
CID 87614862
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
CID 174921370
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
5-(cyclopentyloxyamino)pentanoic acid
CID 103262101
tritriacont-32-enoic acid
CID 54063641
nonadec-18-enoic acid
CID 543857
octadec-17-enoic acid
CID 5312444
hept-6-enoic acid;undec-10-enoic acid
CID 87675195

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid?
The IUPAC name of buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid (CID 87769807) is buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid.
What is the SMILES notation for buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid?
The canonical SMILES for buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid is C1CCC(OC2CCCCC2)CC1.C=CC=C.O=C(O)CCCCC(=O)O.
What is the InChIKey of buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid?
The InChIKey is YIWLPASOUXOBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O.C6H10O4.C4H6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-5(8)3-1-2-4-6(9)10;1-3-4-2/h11-12H,1-10H2;1-4H2,(H,7,8)(H,9,10);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid?
buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid has a molecular weight of 382.54 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;cyclohexyloxycyclohexane;hexanedioic acid is sourced from PubChem (CID 87769807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).